EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1C2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)OC(=O)OC(C)Cl)/C)OC(=O)C
InChI: InChI=1S/C30H38ClNO10/c1-16-8-11-22(41-29(38)39-20(5)31)12-10-17(2)14-25(32-27(36)19(4)33)30(7)26(35)18(3)24(42-28(30)37)15-23(13-9-16)40-21(6)34/h8-10,12-14,18,20,22-25H,11,15H2,1-7H3,(H,32,36)/b12-10+,13-9+,16-8+,17-14+/t18-,20?,22+,23-,24?,25-,30+/m1/s1
SMILES: C1CC2=CC=C(C3=CC=CC1=C23)[C@H]4[C@H]5CC=C[C@H]5C6=C(N4)C=CC(=C6)C(=O)O
InChI: InChI=1S/C25H21NO2/c27-25(28)16-10-12-22-21(13-16)17-4-2-6-19(17)24(26-22)20-11-9-15-8-7-14-3-1-5-18(20)23(14)15/h1-5,9-13,17,19,24,26H,6-8H2,(H,27,28)/t17-,19+,24-/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CSC(=N3)N)NC(=O)C4=CC(=O)C(=CN4O)O)C(=O)[O-])CSC5=CC=[N+](C=C5)CC(=O)NO
InChI: InChI=1S/C26H24N8O10S3/c27-26-28-13(10-47-26)18(29-21(38)14-5-15(35)16(36)6-33(14)44)22(39)30-19-23(40)34-20(25(41)42)11(9-46-24(19)34)8-45-12-1-3-32(4-2-12)7-17(37)31-43/h1-6,10,18-19,24,44H,7-9H2,(H7-,27,28,29,30,31,35,36,37,38,39,41,42,43)/t18?,19-,24-/m1/s1
SMILES: COC(=O)[C@H]1[C@H](NC(=O)NC1=C)C2=CC=C(O2)C3=CC=C(C=C3)F
InChI: InChI=1S/C17H15FN2O4/c1-9-14(16(21)23-2)15(20-17(22)19-9)13-8-7-12(24-13)10-3-5-11(18)6-4-10/h3-8,14-15H,1H2,2H3,(H2,19,20,22)/t14-,15-/m1/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)CO)O)O)O)O
InChI: InChI=1S/C18H34O16/c19-1-5(22)9(24)10(25)6(23)4-31-17-15(30)13(28)16(8(3-21)33-17)34-18-14(29)12(27)11(26)7(2-20)32-18/h5-30H,1-4H2/t5?,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24?,25-,26?,27?,28+,29-/m1/s1
SMILES: CC(C)(C)CC(=O)N[C@H]1C[C@](C[C@H]([C@@H]1OC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3)(C(=O)N[C@@H](CC4=CC=C(C=C4)OC)C(=O)N)O
InChI: InChI=1S/C37H45N5O9/c1-36(2,3)22-30(43)41-28-20-37(48,33(45)42-27(32(38)44)19-23-15-17-26(49-4)18-16-23)21-29(50-34(46)39-24-11-7-5-8-12-24)31(28)51-35(47)40-25-13-9-6-10-14-25/h5-18,27-29,31,48H,19-22H2,1-4H3,(H2,38,44)(H,39,46)(H,40,47)(H,41,43)(H,42,45)/t27-,28-,29+,31+,37-/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(CCC)C(=O)C=CC5=CC=C(C=C5)[N+](=O)[O-])OCC=C
InChI: InChI=1S/C54H78N4O10/c1-5-9-10-11-12-13-14-15-16-19-32-55-53(62)67-43-29-30-48-46(38-43)51-44(23-18-21-35-60)41(22-17-20-34-59)37-45-47(56-66-8-4)39-49(54(68-48,52(45)51)65-36-7-3)57(33-6-2)50(61)31-26-40-24-27-42(28-25-40)58(63)64/h7,24-31,37-38,41,44,49,51-52,59-60H,3,5-6,8-23,32-36,39H2,1-2,4H3,(H,55,62)/t41-,44+,49-,51+,52+,54+/m0/s1
SMILES: CCCN1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=C(C=C3)OC(C)C)OCC
InChI: InChI=1S/C26H31N5O2/c1-5-10-31-11-9-19-20(13-27)25(30)26(15-28,16-29)24(21(19)14-31)18-7-8-22(33-17(3)4)23(12-18)32-6-2/h7-9,12,17,21,24H,5-6,10-11,14,30H2,1-4H3/t21-,24+/m0/s1
SMILES: CC1(O[C@H]2[C@@H]([C@H](O[C@H]2O1)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O)C
InChI: InChI=1S/C24H32O5Si/c1-23(2,3)30(17-12-8-6-9-13-17,18-14-10-7-11-15-18)26-16-19-20(25)21-22(27-19)29-24(4,5)28-21/h6-15,19-22,25H,16H2,1-5H3/t19-,20-,21+,22+/m1/s1
SMILES: C1CCN(CC1)C(=O)C[NH+]2CC[C@]3(CCCC[C@H]3[C@@H]2C4=CC5=C(C=C4)OCO5)O
InChI: InChI=1S/C23H32N2O4/c26-21(24-11-4-1-5-12-24)15-25-13-10-23(27)9-3-2-6-18(23)22(25)17-7-8-19-20(14-17)29-16-28-19/h7-8,14,18,22,27H,1-6,9-13,15-16H2/p+1/t18-,22-,23-/m0/s1
SMILES: C[Si](C)(C)C#CCCC[C@@H]1CCC[C@]23N1O[C@H]([C@H]2/C=C\C#C[Si](C)(C)C)CCC3
InChI: InChI=1S/C25H41NOSi2/c1-28(2,3)20-10-7-8-14-22-15-12-18-25-19-13-17-24(27-26(22)25)23(25)16-9-11-21-29(4,5)6/h9,16,22-24H,7-8,12-15,17-19H2,1-6H3/b16-9-/t22-,23-,24+,25-/m1/s1
SMILES: CN(C)C1=C(C=C(C=C1[N+](=O)[O-])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=CC=C(C7=CC=CC=C67)O)C8=CC=C(C=C8)Cl)NC9=C(C=C(C=N9)C(F)(F)F)Cl)[N+](=O)[O-]
InChI: InChI=1S/C44H32Cl2F3N7O9/c1-52(2)37-32(55(62)63)16-23(17-33(37)56(64)65)53-39(58)28-12-11-27-29(35(28)41(53)60)18-30-40(59)54(51-38-31(46)15-21(19-50-38)44(47,48)49)42(61)43(30,20-7-9-22(45)10-8-20)36(27)26-13-14-34(57)25-6-4-3-5-24(25)26/h3-11,13-17,19,28-30,35-36,57H,12,18H2,1-2H3,(H,50,51)/t28-,29+,30-,35-,36-,43+/m0/s1
SMILES: C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5[C@H]4N7C2OCC7)C(=C)C6
InChI: InChI=1S/C22H27NO3/c1-11-9-21-10-14(24)16-20(2)4-3-5-22(16)17(21)15(25)12(11)8-13(21)18(22)23-6-7-26-19(20)23/h12-13,16-19H,1,3-10H2,2H3/t12-,13?,16-,17-,18-,19?,20-,21+,22+/m1/s1
SMILES: C1=CC(=C(C=C1[C@H]2[C@@H]([C@H](C3=C(O2)C=C(C=C3)O)O)O)O)O
InChI: InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H24O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-9,17-21H,10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C=CC[C@@H]2O)CCC4=C(C(=O)CC[C@H]34)O
InChI: InChI=1S/C19H26O3/c1-19-10-9-12-11-7-8-16(20)18(22)14(11)6-5-13(12)15(19)3-2-4-17(19)21/h2-3,11-13,15,17,21-22H,4-10H2,1H3/t11-,12-,13-,15+,17+,19+/m1/s1
SMILES: COC1=CC(=C2CC3[C@@H]4CC[C@@H]([C@H]5C4(C2=C1O5)CCN3CC=C)O)Br
InChI: InChI=1S/C20H24BrNO3/c1-3-7-22-8-6-20-12-4-5-15(23)19(20)25-18-16(24-2)10-13(21)11(17(18)20)9-14(12)22/h3,10,12,14-15,19,23H,1,4-9H2,2H3/t12-,14?,15-,19-,20?/m0/s1
SMILES: CC1=C(SC(=C1C(=O)OC)NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C(=O)OC
InChI: InChI=1S/C17H21NO7S/c1-8-11(16(22)24-2)14(26-12(8)17(23)25-3)18-13(19)9-6-4-5-7-10(9)15(20)21/h9-10H,4-7H2,1-3H3,(H,18,19)(H,20,21)/t9-,10+/m0/s1
SMILES: B1(O[C@@H]2C3CC(C3(C)C)C[C@@]2(O1)C)[C@H](CC)NC(=O)[C@@H]4C[C@@](C5=NC=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)(C)NC(=O)NC7=CC=CC=C7F
InChI: InChI=1S/C37H43BF4N6O5/c1-6-28(38-52-29-23-15-22(34(23,2)3)16-36(29,5)53-38)46-30(49)27-17-35(4,47-33(51)45-25-13-8-7-12-24(25)39)32-44-19-26(31(50)48(27)32)43-18-20-10-9-11-21(14-20)37(40,41)42/h7-14,19,22-23,27-29,43H,6,15-18H2,1-5H3,(H,46,49)(H2,45,47,51)/t22?,23?,27-,28-,29+,35+,36-/m0/s1
SMILES: CCOC(=O)N1CC=C2[C@@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H23N5O2/c1-2-34-26(33)32-13-12-21-22(14-28)25(31)27(16-29,17-30)24(23(21)15-32)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-12,23-24H,2,13,15,31H2,1H3/t23-,24-/m1/s1
SMILES: C1CCN2CCC[C@H]([C@H]2C1)COC(=O)CC34CC5CC(C3)CC(C5)C4
InChI: InChI=1S/C22H35NO2/c24-21(14-22-11-16-8-17(12-22)10-18(9-16)13-22)25-15-19-4-3-7-23-6-2-1-5-20(19)23/h16-20H,1-15H2/t16?,17?,18?,19-,20+,22?/m0/s1
SMILES: CCCCO[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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C22H40O16/c1-2-3-4-33-20-16(31)13(28)18(9(6-24)35-20)38-22-17(32)14(29)19(10(7-25)36-22)37-21-15(30)12(27)11(26)8(5-23)34-21/h8-32H,2-7H2,1H3/t8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)SC2=N/C(=C\C3=CC=CS3)/C(=O)N2C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H28N2O10S2/c1-15(31)36-14-22-23(37-16(2)32)24(38-17(3)33)25(39-18(4)34)27(40-22)42-28-29-21(13-20-11-8-12-41-20)26(35)30(28)19-9-6-5-7-10-19/h5-13,22-25,27H,14H2,1-4H3/b21-13-/t22-,23-,24+,25+,27+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OCOCC[Si](C)(C)C)[C@@H](C(=O)C4=C3C=CC(=C4)OCOCC[Si](C)(C)C)CCCC(=O)OC
InChI: InChI=1S/C35H58O7Si2/c1-35-17-16-27-26-13-12-25(41-23-39-18-20-43(3,4)5)22-29(26)34(37)28(10-9-11-32(36)38-2)33(27)30(35)14-15-31(35)42-24-40-19-21-44(6,7)8/h12-13,22,27-28,30-31,33H,9-11,14-21,23-24H2,1-8H3/t27-,28+,30+,31+,33+,35+/m1/s1
SMILES: CCCCCC[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O
InChI: InChI=1S/C15H24N2O5/c1-2-3-4-5-6-10-13(20)11(9-18)22-14(10)17-8-7-12(19)16-15(17)21/h7-8,10-11,13-14,18,20H,2-6,9H2,1H3,(H,16,19,21)/t10-,11-,13+,14-/m1/s1
SMILES: CCCCC/C=C\C[C@H]([C@@H]1[C@@H](OC(O1)(C)C)/C=C\C/C=C\CCCC(=O)OC)OS(=O)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C31H46O7S/c1-6-7-8-9-12-16-19-28(38-39(33,34)26-23-21-25(2)22-24-26)30-27(36-31(3,4)37-30)18-15-13-10-11-14-17-20-29(32)35-5/h10-12,15-16,18,21-24,27-28,30H,6-9,13-14,17,19-20H2,1-5H3/b11-10-,16-12-,18-15-/t27-,28+,30-/m0/s1
SMILES: C[C@H]1CN(CC[C@@]12C=CC3=CC=CC=C23)C4CCC(C4)(CC(C)C)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C33H38F6N2O/c1-21(2)17-30(29(42)40-19-23-14-25(32(34,35)36)16-26(15-23)33(37,38)39)10-9-27(18-30)41-13-12-31(22(3)20-41)11-8-24-6-4-5-7-28(24)31/h4-8,11,14-16,21-22,27H,9-10,12-13,17-20H2,1-3H3,(H,40,42)/t22-,27?,30?,31-/m0/s1
SMILES: COC1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)[C@H]3C[C@@H]3F)F
InChI: InChI=1S/C14H11F2NO4/c1-21-11-3-6(15)2-7-12(11)17(10-4-9(10)16)5-8(13(7)18)14(19)20/h2-3,5,9-10H,4H2,1H3,(H,19,20)/t9-,10-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CN3C(=O)[C@@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5
InChI: InChI=1S/C22H25N3O5S/c1-14-2-6-17(7-3-14)31(29,30)24-10-8-23(9-11-24)18(26)13-25-21(27)19-15-4-5-16(12-15)20(19)22(25)28/h2-7,15-16,19-20H,8-13H2,1H3/t15-,16+,19+,20-
SMILES: CC(=O)O[C@@H]1[C@H](C(=O)O[C@@H]1[C@@H](CBr)OC(=O)C)Br
InChI: InChI=1S/C10H12Br2O6/c1-4(13)16-6(3-11)8-9(17-5(2)14)7(12)10(15)18-8/h6-9H,3H2,1-2H3/t6-,7-,8-,9-/m1/s1
SMILES: CCN(CC)C(=O)[C@@H]1[C@H](O1)[C@H]2[C@H](OC(O2)(C)C)[C@@H](COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O
InChI: InChI=1S/C33H39NO6/c1-5-34(6-2)31(36)30-28(38-30)29-27(39-32(3,4)40-29)26(35)22-37-33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-30,35H,5-6,22H2,1-4H3/t26-,27-,28-,29-,30+/m1/s1
SMILES: C[C@]1\2CC[C@H]3[C@@H]([C@@H]1CC/C2=N\NC(=O)C4=CN=CC=C4)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C24H27N3O2/c1-24-11-10-19-18-7-5-17(28)13-15(18)4-6-20(19)21(24)8-9-22(24)26-27-23(29)16-3-2-12-25-14-16/h2-3,5,7,12-14,19-21,28H,4,6,8-11H2,1H3,(H,27,29)/b26-22+/t19-,20+,21+,24+/m1/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)C4=CC=CC(=C4)CNC(=O)C5=CN=CC=C5)CN6CCC[C@H]6COC
InChI: InChI=1S/C38H43N3O5/c1-26-35(23-41-19-5-9-34(41)25-44-2)45-38(46-36(26)30-12-10-27(24-42)11-13-30)31-16-14-29(15-17-31)32-7-3-6-28(20-32)21-40-37(43)33-8-4-18-39-22-33/h3-4,6-8,10-18,20,22,26,34-36,38,42H,5,9,19,21,23-25H2,1-2H3,(H,40,43)/t26-,34+,35+,36+,38+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H]([C@H](C4=CC(=O)C=C[C@]34C)SC#N)O
InChI: InChI=1S/C20H23NO3S/c1-19-7-5-11(22)9-14(19)18(25-10-21)17(24)16-12-3-4-15(23)20(12,2)8-6-13(16)19/h5,7,9,12-13,16-18,24H,3-4,6,8H2,1-2H3/t12-,13-,16-,17-,18-,19+,20-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@H](O2)COP(=O)(O)F)F
InChI: InChI=1S/C10H13F2N2O6P/c1-5-3-14(10(16)13-9(5)15)8-2-6(11)7(20-8)4-19-21(12,17)18/h3,6-8H,2,4H2,1H3,(H,17,18)(H,13,15,16)/t6-,7-,8-/m1/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)[NH2+]CCCC5=CC=CC=C5
InChI: InChI=1S/C28H30N2O5/c31-28(30-21-13-15-23(16-14-21)34-22-11-5-2-6-12-22)35-25-19-33-26-24(18-32-27(25)26)29-17-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-16,24-27,29H,7,10,17-19H2,(H,30,31)/p+1/t24-,25+,26+,27+/m0/s1
SMILES: CCC1=C(C2=CC3=NC(=C4C=CC(=C5C4=NC(=CC6=C(C(=C(N6)C=C1N2)CC)CC)C5(CC)CC)CCOCC(=O)N[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C(=C3CC)CC)CC
InChI: InChI=1S/C55H75N5O12/c1-9-28-29(10-2)37-22-38-32(13-5)33(14-6)45(58-38)34-18-17-27(44-46(34)59-42(55(44,15-7)16-8)23-39-31(12-4)30(11-3)36(57-39)21-35(28)56-37)19-20-69-26-43(63)60-53-50(67)49(66)52(41(25-62)70-53)72-54-51(68)48(65)47(64)40(24-61)71-54/h17-18,21-23,40-41,47-54,56-57,61-62,64-68H,9-16,19-20,24-26H2,1-8H3,(H,60,63)/t40-,41-,47+,48+,49-,50-,51-,52-,53-,54+/m1/s1
SMILES: C1CC=C2[C@@H](C1)[C@@H](C(C(=N)[C@H]2C#N)(C#N)C#N)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H15ClN4/c20-13-7-5-12(6-8-13)17-15-4-2-1-3-14(15)16(9-21)18(24)19(17,10-22)11-23/h3,5-8,15-17,24H,1-2,4H2/t15-,16+,17+/m1/s1
SMILES: C[C@@]12[C@@H]3[C@@H](CCC3=O)[C@@H](O1)C(=O)C24CC4
InChI: InChI=1S/C12H14O3/c1-11-8-6(2-3-7(8)13)9(15-11)10(14)12(11)4-5-12/h6,8-9H,2-5H2,1H3/t6-,8-,9-,11+/m1/s1
SMILES: C[C@@H]1/C=C(/[C@H]([C@@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C2=O)CC(CC([C@H]1O)OC)C)NC)/C)OC)OC(=O)N)\C
InChI: InChI=1S/C29H41N3O8/c1-15-11-19-24(31-5)21(33)14-20(26(19)35)32-28(36)16(2)9-8-10-22(38-6)27(40-29(30)37)18(4)13-17(3)25(34)23(12-15)39-7/h8-10,13-15,17,22-23,25,27,31,34H,11-12H2,1-7H3,(H2,30,37)(H,32,36)/b10-8-,16-9+,18-13+/t15?,17-,22-,23?,25+,27-/m1/s1
SMILES: C=CC1=CC[C@H]2C(=O)N(C(=O)[C@]2([C@H]1C3=C(C=CC(=C3)Br)O)C4=CC=C(C=C4)Cl)NC5=C(C=C(C=N5)C(F)(F)F)Cl
InChI: InChI=1S/C28H19BrCl2F3N3O3/c1-2-14-3-9-20-25(39)37(36-24-21(31)11-16(13-35-24)28(32,33)34)26(40)27(20,15-4-7-18(30)8-5-15)23(14)19-12-17(29)6-10-22(19)38/h2-8,10-13,20,23,38H,1,9H2,(H,35,36)/t20-,23+,27+/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=CC(=C5)Br)O)C(=O)N(C4=O)C6=CC=C(C=C6)Cl)Cl
InChI: InChI=1S/C27H20BrCl3N2O5/c1-32-24(37)26(30)11-18-15(21(27(26,31)25(32)38)17-10-12(28)2-9-19(17)34)7-8-16-20(18)23(36)33(22(16)35)14-5-3-13(29)4-6-14/h2-7,9-10,16,18,20-21,34H,8,11H2,1H3/t16-,18+,20-,21+,26+,27-/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4(C(=O)C=C[C@@]4([C@@H]3C(=O)C=C2C1)O)C)C
InChI: InChI=1S/C21H26O5/c1-12(22)26-14-4-7-19(2)13(10-14)11-16(23)18-15(19)5-8-20(3)17(24)6-9-21(18,20)25/h6,9,11,14-15,18,25H,4-5,7-8,10H2,1-3H3/t14-,15-,18-,19-,20+,21-/m0/s1
SMILES: CC1=CC=C(C2=CC=CC=C12)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C37H30O7/c1-24-21-22-30(29-20-12-11-19-28(24)29)32-34(44-37(40)27-17-9-4-10-18-27)33(43-36(39)26-15-7-3-8-16-26)31(42-32)23-41-35(38)25-13-5-2-6-14-25/h2-22,31-34H,23H2,1H3/t31-,32+,33-,34+/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C=NC2=O)C3=CC=CC=C3)CO)N=[N+]=[N-]
InChI: InChI=1S/C15H15N5O3/c16-19-18-12-6-14(23-13(12)9-21)20-8-11(7-17-15(20)22)10-4-2-1-3-5-10/h1-5,7-8,12-14,21H,6,9H2/t12-,13+,14+/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OC4=CC=CC(=C4C)C
InChI: InChI=1S/C24H25NO4/c1-14-7-12-19-20(13-14)23(27)25(22(19)26)18-10-8-17(9-11-18)24(28)29-21-6-4-5-15(2)16(21)3/h4-6,8-11,14,19-20H,7,12-13H2,1-3H3/t14-,19+,20+/m1/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)ON=C3C4=CN=CC=C4)C
InChI: InChI=1S/C18H15N3O3/c1-10-5-6-13(11(2)8-10)21-17(22)14-15(12-4-3-7-19-9-12)20-24-16(14)18(21)23/h3-9,14,16H,1-2H3/t14-,16+/m1/s1
SMILES: C[C@]12CC=C3C(C1CC[C@]2(CC4=CC=C(C=C4)N(C)C)O)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C27H33NO2/c1-26-14-12-23-22-11-9-21(29)16-19(22)6-10-24(23)25(26)13-15-27(26,30)17-18-4-7-20(8-5-18)28(2)3/h4-5,7-9,11-12,16,24-25,29-30H,6,10,13-15,17H2,1-3H3/t24?,25?,26-,27+/m0/s1
SMILES: CCCCCCCCCCCCCCCCNC(=O)C[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C
InChI: InChI=1S/C33H59NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34-30(35)24-29-26(3)28-20-19-25(2)27-21-22-32(4)37-31(36-29)33(27,28)39-38-32/h25-29,31H,5-24H2,1-4H3,(H,34,35)/t25-,26-,27+,28+,29-,31-,32-,33-/m1/s1
SMILES: CC(=C)[C@H]1CCC(=CC1)CN2C[C@@]34C=C[C@@H](O3)[C@@H]([C@H]4C2=O)C(=O)O
InChI: InChI=1S/C19H23NO4/c1-11(2)13-5-3-12(4-6-13)9-20-10-19-8-7-14(24-19)15(18(22)23)16(19)17(20)21/h3,7-8,13-16H,1,4-6,9-10H2,2H3,(H,22,23)/t13-,14-,15+,16+,19-/m1/s1
SMILES: C1COC2=C(O1)C=CC(=C2)N3[C@H]4CS(=O)(=O)C[C@@H]4NC3=S
InChI: InChI=1S/C13H14N2O4S2/c16-21(17)6-9-10(7-21)15(13(20)14-9)8-1-2-11-12(5-8)19-4-3-18-11/h1-2,5,9-10H,3-4,6-7H2,(H,14,20)/t9-,10-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)O
InChI: InChI=1S/C25H19BrCl2N2O6/c26-10-29-22(34)24(27)9-16-14(5-6-15-18(16)21(33)30(36)20(15)32)19(25(24,28)23(29)35)13-7-8-17(31)12-4-2-1-3-11(12)13/h1-5,7-8,15-16,18-19,31,36H,6,9-10H2/t15-,16+,18-,19-,24+,25-/m0/s1
SMILES: CCN(CC)CC.C1=CC=C(C(=C1)C(=O)CP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI: InChI=1S/C18H20N5O8P.C6H15N/c19-16-13-17(21-7-20-16)23(8-22-13)18-15(27)14(26)12(31-18)5-30-32(28,29)6-11(25)9-3-1-2-4-10(9)24;1-4-7(5-2)6-3/h1-4,7-8,12,14-15,18,24,26-27H,5-6H2,(H,28,29)(H2,19,20,21);4-6H2,1-3H3/t12-,14-,15-,18-;/m1./s1
SMILES: C[C@H]1CN([C@H]2[C@@H]1C=CCC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C15H18N2O4S/c1-11-10-16(15-5-3-2-4-14(11)15)22(20,21)13-8-6-12(7-9-13)17(18)19/h2,4,6-9,11,14-15H,3,5,10H2,1H3/t11-,14+,15+/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C(C=CC(=C23)C(=O)[O-])Cl)C4=CC=CC=N4
InChI: InChI=1S/C18H15ClN2O2/c19-13-8-7-12(18(22)23)15-10-4-3-5-11(10)16(21-17(13)15)14-6-1-2-9-20-14/h1-4,6-11,16,21H,5H2,(H,22,23)/p-1/t10-,11-,16-/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NC3=C(C=C(C=C3)C)C
InChI: InChI=1S/C19H25N3O3/c1-12-7-8-15(13(2)10-12)20-16(23)11-22-17(24)19(21-18(22)25)9-5-4-6-14(19)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,20,23)(H,21,25)/t14-,19-/m1/s1
SMILES: CN(CC1=CC(=CC=C1)C(F)(F)F)C(=O)[C@@H](CCC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC=CC=C7
InChI: InChI=1S/C44H50F3N5O5/c1-48(29-32-14-11-17-34(28-32)44(45,46)47)41(54)37(20-21-39(53)50-26-22-35(23-27-50)49-24-9-4-10-25-49)51-36(19-18-31-12-5-2-6-13-31)40(42(51)55)52-38(30-57-43(52)56)33-15-7-3-8-16-33/h2-3,5-8,11-19,28,35-38,40H,4,9-10,20-27,29-30H2,1H3/b19-18+/t36-,37-,38-,40+/m1/s1
SMILES: CC1=CC(=CC=C1)OC(=O)C2CCC(CC2)N3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C22H27NO4/c1-14-5-4-6-17(13-14)27-22(26)15-9-11-16(12-10-15)23-20(24)18-7-2-3-8-19(18)21(23)25/h4-6,13,15-16,18-19H,2-3,7-12H2,1H3/t15?,16?,18-,19-/m0/s1
SMILES: C[C@@]12[C@@H](O1)[C@@H](C3=C4C(=C(C=C3C2=O)O)C5=C(C4=O)C=CC=C5O)O
InChI: InChI=1S/C18H12O6/c1-18-16(23)7-5-9(20)12-10-6(3-2-4-8(10)19)14(21)13(12)11(7)15(22)17(18)24-18/h2-5,15,17,19-20,22H,1H3/t15-,17+,18-/m1/s1
SMILES: C1[C@@H]([C@H](C1=O)COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H18O5/c21-18-11-16(12-24-19(22)14-7-3-1-4-8-14)17(18)13-25-20(23)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(NCCCCCN)O[C@H]3C[C@@H](O[C@@H]3COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7C=C(C(=O)NC7=O)C)O
InChI: InChI=1S/C46H57N6O13P/c1-29-25-51(44(56)49-42(29)54)40-23-36(53)38(63-40)28-62-66(58,48-22-10-6-9-21-47)65-37-24-41(52-26-30(2)43(55)50-45(52)57)64-39(37)27-61-46(31-11-7-5-8-12-31,32-13-17-34(59-3)18-14-32)33-15-19-35(60-4)20-16-33/h5,7-8,11-20,25-26,36-41,53H,6,9-10,21-24,27-28,47H2,1-4H3,(H,48,58)(H,49,54,56)(H,50,55,57)/t36-,37-,38+,39+,40+,41+,66-/m0/s1
SMILES: [2H]C1([C@@H]([C@]2(C=C(N3C4=CC=CC=C4C5=C3[C@H]2N(C1=O)CC5)C)CC)OC)[2H]
InChI: InChI=1S/C21H24N2O2/c1-4-21-12-13(2)23-16-8-6-5-7-14(16)15-9-10-22(20(21)19(15)23)18(24)11-17(21)25-3/h5-8,12,17,20H,4,9-11H2,1-3H3/t17-,20+,21+/m0/s1/i11D2
SMILES: C[As+](C)(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)OC[C@@H](COS(=O)(=O)O)O)O)O
InChI: InChI=1S/C11H23AsO9S/c1-12(2,3)4-8-9(14)10(15)11(21-8)19-5-7(13)6-20-22(16,17)18/h7-11,13-15H,4-6H2,1-3H3/p+1/t7-,8+,9+,10+,11+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)N=C[C]4[CH][CH][CH][CH]4)CCC5=C3C=CC(=C5)OC.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChI: InChI=1S/C25H30NO.C5H5.Fe/c1-25-12-11-22-21-10-8-20(27-2)13-18(21)7-9-23(22)24(25)14-19(15-25)26-16-17-5-3-4-6-17;1-2-4-5-3-1;/h3-6,8,10,13,16,19,22-24H,7,9,11-12,14-15H2,1-2H3;1-5H;/q;;+2/t19-,22+,23+,24-,25+;;/m0../s1
SMILES: COC1=C(C(=CC(=C1)[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)C7CCN(CC7)CC8=CC=CC=C8)Br)O
InChI: InChI=1S/C39H31BrCl2F5N3O6/c1-56-24-14-18(13-23(40)33(24)51)26-20-7-8-21-25(35(53)49(34(21)52)19-9-11-48(12-10-19)16-17-5-3-2-4-6-17)22(20)15-38(41)36(54)50(37(55)39(26,38)42)32-30(46)28(44)27(43)29(45)31(32)47/h2-7,13-14,19,21-22,25-26,51H,8-12,15-16H2,1H3/t21-,22+,25-,26-,38+,39-/m0/s1
SMILES: C[C@H]1C[C@@]2(C(=CC(=O)O2)OCOC)[C@@](C=C1CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)(C)/C=C/CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C39H56O6Si2/c1-30-26-39(34(42-29-41-9)25-35(40)45-39)38(8,23-18-24-43-46(10,11)36(2,3)4)27-31(30)28-44-47(37(5,6)7,32-19-14-12-15-20-32)33-21-16-13-17-22-33/h12-23,25,27,30H,24,26,28-29H2,1-11H3/b23-18+/t30-,38-,39+/m0/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)O)C
InChI: InChI=1S/C25H22N2O4/c1-15-8-13-20(16(2)14-15)26-24(29)21-22(17-9-11-19(28)12-10-17)27(31-23(21)25(26)30)18-6-4-3-5-7-18/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m0/s1
SMILES: CCCCCCCCCCC[C@H]1C[C@@H]([C@@H](C1=O)CCCCCC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C28H56O2Si/c1-8-10-12-14-15-16-17-18-19-21-24-23-26(30-31(6,7)28(3,4)5)25(27(24)29)22-20-13-11-9-2/h24-26H,8-23H2,1-7H3/t24-,25-,26-/m0/s1
SMILES: C[C@]12CCC(=O)C([C@@]1(C(=O)C(=O)[C@@]3([C@@]2(CC(=C)[C@]4([C@H]3C(=O)O[C@@](C4=O)(C)C(=O)OC)C)O)C)O)(C)C
InChI: InChI=1S/C26H32O10/c1-12-11-25(33)21(4)10-9-13(27)20(2,3)26(21,34)16(29)15(28)23(25,6)14-17(30)36-24(7,19(32)35-8)18(31)22(12,14)5/h14,33-34H,1,9-11H2,2-8H3/t14-,21-,22+,23-,24-,25+,26-/m1/s1
SMILES: C1CCCC(CC1)(C#CC2=CC3=C(C=C2)NC(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O)O
InChI: InChI=1S/C44H42N2O8/c47-25-26-53-32-18-16-31(17-19-32)39-44(33-27-28(15-20-34(33)45-42(44)51)21-24-43(52)22-9-1-2-10-23-43)35(40(48)49)37-41(50)54-38(30-13-7-4-8-14-30)36(46(37)39)29-11-5-3-6-12-29/h3-8,11-20,27,35-39,47,52H,1-2,9-10,22-23,25-26H2,(H,45,51)(H,48,49)/t35-,36-,37-,38+,39+,44-/m0/s1
SMILES: CC(=C)[C@@H]1C[C@@H]2[C@H]3[C@@]2([C@@](C1(C)C)(CC3=O)C)C
InChI: InChI=1S/C16H24O/c1-9(2)10-7-11-13-12(17)8-15(5,14(10,3)4)16(11,13)6/h10-11,13H,1,7-8H2,2-6H3/t10-,11+,13+,15+,16+/m0/s1
SMILES: CC1=CC=C(O1)C2=CC=CC=C2NC(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C(=O)O)C=C4
InChI: InChI=1S/C20H19NO4/c1-11-6-9-16(25-11)14-4-2-3-5-15(14)21-19(22)17-12-7-8-13(10-12)18(17)20(23)24/h2-9,12-13,17-18H,10H2,1H3,(H,21,22)(H,23,24)/t12-,13+,17-,18+/m1/s1
SMILES: C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](CC=C)OC)OCOCCOC)(C)C)O[C@H]1CCO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C45H62O9Si/c1-10-20-38(48-9)40-41(50-32-49-30-29-47-8)44(6,7)45(54-40)31-39(52-42(46)34-21-14-11-15-22-34)33(2)37(53-45)27-28-51-55(43(3,4)5,35-23-16-12-17-24-35)36-25-18-13-19-26-36/h10-19,21-26,33,37-41H,1,20,27-32H2,2-9H3/t33-,37+,38+,39-,40-,41+,45-/m1/s1
SMILES: C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7
InChI: InChI=1S/C30H42N2O3S/c1-20-3-5-26(22-9-13-34-15-22)31-18-29(11-7-24(20)31)17-30(36-19-29)12-8-25-21(2)4-6-27(32(25)28(30)33)23-10-14-35-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3/t20-,21-,24+,25+,26+,27+,28-,29+,30-/m1/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5)OC)O)Cl)CBr)Cl
InChI: InChI=1S/C25H25BrCl2N2O6/c1-3-8-29-20(32)15-7-6-13-16(18(15)21(29)33)10-24(27)22(34)30(11-26)23(35)25(24,28)19(13)14-5-4-12(36-2)9-17(14)31/h4-6,9,15-16,18-19,31H,3,7-8,10-11H2,1-2H3/t15-,16+,18-,19+,24+,25-/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O)O
InChI: InChI=1S/C12H23NO10/c14-1-3-7(17)9(19)10(20)11(22-3)13-5-8(18)6(16)4(2-15)23-12(5)21/h3-21H,1-2H2/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1
SMILES: C[C@@]1([C@@H](OC(C1O)OP(=O)(NC(C)(C)C(=O)OC)OC2=CC=C(C=C2)Cl)N3C=NC4=C3N=CN=C4N(C)NS(=O)(=O)C)O
InChI: InChI=1S/C23H31ClN7O10PS/c1-22(2,21(33)38-5)28-42(35,40-14-9-7-13(24)8-10-14)41-19-16(32)23(3,34)20(39-19)31-12-27-15-17(25-11-26-18(15)31)30(4)29-43(6,36)37/h7-12,16,19-20,29,32,34H,1-6H3,(H,28,35)/t16?,19?,20-,23-,42?/m1/s1
SMILES: C[C@H]1C[C@H]1C(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)C)C
InChI: InChI=1S/C19H26N2O5S/c1-13-4-5-14(2)17(10-13)27(24,25)21-8-6-20(7-9-21)18(22)12-26-19(23)16-11-15(16)3/h4-5,10,15-16H,6-9,11-12H2,1-3H3/t15-,16+/m0/s1
SMILES: C1[C@@H]2C=C[C@@H](N2C(=O)C3=CC=CC=C3)[C@@H]([C@@H]1OCC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H25NO2/c29-27(22-14-8-3-9-15-22)28-23-16-17-24(28)26(21-12-6-2-7-13-21)25(18-23)30-19-20-10-4-1-5-11-20/h1-17,23-26H,18-19H2/t23-,24+,25+,26-/m0/s1
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
InChI: InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES: C[C@@]1([C@@H]2CN3[C@H]4C[C@@H]2[C@H]([C@@H]3CC5=C4NC6=CC=CC=C56)CO1)O
InChI: InChI=1S/C19H22N2O2/c1-19(22)14-8-21-16-7-12-10-4-2-3-5-15(10)20-18(12)17(21)6-11(14)13(16)9-23-19/h2-5,11,13-14,16-17,20,22H,6-9H2,1H3/t11-,13-,14-,16+,17+,19-/m1/s1