EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC=C(C=C6)OCCO)C(=O)N(C5=O)C7=CC=C(C=C7)NC8=CC=CC=C8)C(=O)N(C3=O)NC9=C(C=C(C=C9)Cl)Cl
InChI: InChI=1S/C47H40Cl2N4O7/c1-59-33-18-9-28(10-19-33)47-38(44(56)53(46(47)58)51-40-22-11-29(48)25-39(40)49)26-37-35(42(47)27-7-16-34(17-8-27)60-24-23-54)20-21-36-41(37)45(57)52(43(36)55)32-14-12-31(13-15-32)50-30-5-3-2-4-6-30/h2-20,22,25,36-38,41-42,50-51,54H,21,23-24,26H2,1H3/t36-,37+,38-,41-,42-,47+/m0/s1
SMILES: C[C@H]1CC(=O)[C@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=CC(=CC=C2)OC
InChI: InChI=1S/C18H22N2O7/c1-11-6-16(21)14(15(11)9-20(24)25)8-18(23)27-10-17(22)19-12-4-3-5-13(7-12)26-2/h3-5,7,11,14-15H,6,8-10H2,1-2H3,(H,19,22)/t11-,14-,15+/m0/s1
SMILES: CS(=O)(=O)CCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCO)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI: InChI=1S/C30H44N2O6S/c1-39(37,38)21-13-5-11-19-32-27(23-25-16-8-3-9-17-25)29(35)28(34)26(22-24-14-6-2-7-15-24)31(30(32)36)18-10-4-12-20-33/h2-3,6-9,14-17,26-29,33-35H,4-5,10-13,18-23H2,1H3/t26-,27-,28+,29+/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)C=C[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)CC7=CC=CS7
InChI: InChI=1S/C35H29Cl2FN2O7S/c1-46-26-14-18(15-27(47-2)29(26)41)5-12-25-22-10-11-23-28(31(43)39(30(23)42)17-21-4-3-13-48-21)24(22)16-34(36)32(44)40(33(45)35(25,34)37)20-8-6-19(38)7-9-20/h3-10,12-15,23-25,28,41H,11,16-17H2,1-2H3/t23-,24+,25-,28-,34+,35-/m0/s1
SMILES: C[C@H]1[C@@H](C2CCN1CC2)NC(=O)C3=CC4=C(C=C3)ON=C4C
InChI: InChI=1S/C17H21N3O2/c1-10-14-9-13(3-4-15(14)22-19-10)17(21)18-16-11(2)20-7-5-12(16)6-8-20/h3-4,9,11-12,16H,5-8H2,1-2H3,(H,18,21)/t11-,16-/m0/s1
SMILES: CCN1CC[C@@H]2[C@H](CC1)N(C3=C2C=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)F)C
InChI: InChI=1S/C21H25FN2O2S/c1-3-24-12-10-18-19-14-17(8-9-20(19)23(2)21(18)11-13-24)27(25,26)16-6-4-15(22)5-7-16/h4-9,14,18,21H,3,10-13H2,1-2H3/t18-,21-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N[C@H]4C=CC[C@@H]4OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H27N5O9/c1-11(29)33-8-17-19(35-13(3)31)20(36-14(4)32)23(37-17)28-10-26-18-21(24-9-25-22(18)28)27-15-6-5-7-16(15)34-12(2)30/h5-6,9-10,15-17,19-20,23H,7-8H2,1-4H3,(H,24,25,27)/t15-,16-,17+,19+,20+,23+/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@H]2CC(=O)O3)(C)CO)OC(=O)NC4=CC=C(C=C4)OC
InChI: InChI=1S/C23H31NO6/c1-22-11-10-19(30-21(27)24-14-4-6-15(28-3)7-5-14)23(2,13-25)18(22)9-8-17-16(22)12-20(26)29-17/h4-7,16-19,25H,8-13H2,1-3H3,(H,24,27)/t16-,17-,18-,19-,22+,23+/m1/s1
SMILES: COC(=O)C1=CC(=CC(=C1)NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)C(=O)OC
InChI: InChI=1S/C18H19NO7/c1-25-17(23)10-7-11(18(24)26-2)9-12(8-10)19-15(20)13-5-3-4-6-14(13)16(21)22/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m1/s1
SMILES: CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)OC(=O)C)C(C)C)OC(=O)C
InChI: InChI=1S/C44H60O5/c1-25(2)30-21-29-15-16-37-41(7,8)17-13-19-43(37,11)33(29)23-36(30)49-39-38(48-28(6)46)32-22-31(26(3)4)35(47-27(5)45)24-34(32)44(12)20-14-18-42(9,10)40(39)44/h15-16,21-26,37-40H,13-14,17-20H2,1-12H3/t37-,38-,39-,40-,43+,44+/m0/s1
SMILES: C[C@H]1[C@@H]2CC[C@@]3(CC4=C([C@H]([C@@H]3[C@H]2OC1=O)C)N=C(S4)NC(=O)C5=CC(=C(C(=C5)OC)OC)OC)C
InChI: InChI=1S/C26H32N2O6S/c1-12-15-7-8-26(3)11-18-20(13(2)19(26)21(15)34-24(12)30)27-25(35-18)28-23(29)14-9-16(31-4)22(33-6)17(10-14)32-5/h9-10,12-13,15,19,21H,7-8,11H2,1-6H3,(H,27,28,29)/t12-,13-,15-,19+,21-,26+/m0/s1
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC(=O)C2=C3CC[C@@H]4[C@@](C3=C[C@@H]([C@]12C)OC(=O)C)(C[C@H]([C@@H](C4(C)C)O)O)C
InChI: InChI=1S/C32H48O5/c1-17(2)18(3)10-11-19(4)22-14-24(34)28-21-12-13-26-30(6,7)29(36)25(35)16-31(26,8)23(21)15-27(32(22,28)9)37-20(5)33/h15,17,19,22,25-27,29,35-36H,3,10-14,16H2,1-2,4-9H3/t19-,22-,25-,26+,27+,29+,31-,32+/m1/s1
SMILES: CC1(C2CC/C(=C(\[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)/O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)/C1C2)C
InChI: InChI=1S/C21H34O10/c1-21(2)8-4-5-9(10(21)6-8)17(30-20-15(26)12(23)11(22)7-29-20)18-14(25)13(24)16(27)19(28-3)31-18/h8,10-16,18-20,22-27H,4-7H2,1-3H3/b17-9-/t8?,10?,11-,12-,13-,14-,15+,16+,18+,19-,20-/m0/s1
SMILES: C=CC1=CC=C(C=C1)CNC(=O)[C@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C21H31NO11/c1-2-10-3-5-11(6-4-10)7-22-20(31)17(29)16(28)19(12(25)8-23)33-21-18(30)15(27)14(26)13(9-24)32-21/h2-6,12-19,21,23-30H,1,7-9H2,(H,22,31)/t12-,13-,14-,15+,16-,17+,18+,19-,21+/m1/s1
SMILES: CC(=O)OC[C@H]1[C@@H]2[C@H]([C@@H](O1)OC(=O)C)OC(O2)(C)C
InChI: InChI=1S/C12H18O7/c1-6(13)15-5-8-9-10(19-12(3,4)18-9)11(17-8)16-7(2)14/h8-11H,5H2,1-4H3/t8-,9+,10+,11+/m0/s1
SMILES: C1C[C@@H]2[C@H]3[C@H]([C@H](N2C1)C(=O)C4=CC=CS4)C(=O)N(C3=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C20H17ClN2O3S/c21-11-5-7-12(8-6-11)23-19(25)15-13-3-1-9-22(13)17(16(15)20(23)26)18(24)14-4-2-10-27-14/h2,4-8,10,13,15-17H,1,3,9H2/t13-,15+,16-,17+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)NC(=O)C2=CC=C(C=C2)C3=C4CCC(=N4)C(=C5C=CC(=C(C6=NC(=C(C7=CC=C3N7)C8=CC=CC=C8)C=C6)C9=CC=CC=C9)N5)C1=CC=CC=C1)OC(=O)C)OC(=O)C
InChI: InChI=1S/C58H51N5O9/c1-33(64)69-32-49-55(70-34(2)65)56(71-35(3)66)54(58(68-4)72-49)63-57(67)40-22-20-39(21-23-40)53-47-30-28-45(61-47)51(37-16-10-6-11-17-37)43-26-24-41(59-43)50(36-14-8-5-9-15-36)42-25-27-44(60-42)52(38-18-12-7-13-19-38)46-29-31-48(53)62-46/h5-28,30,49,54-56,58,60-61H,29,31-32H2,1-4H3,(H,63,67)/t49-,54-,55-,56-,58-/m1/s1
SMILES: C[C@H]1C2=C(C3=C(C=CC(=C3C(=C2[C@@H]([C@@H](O1)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC)C6CC[C@H](N6C(=O)OC(C)(C)C)[C@@H](C)OC(=O)OC(C)(C)C)OC)OC
InChI: InChI=1S/C47H59NO11/c1-28(57-45(50)59-47(6,7)8)33-23-24-34(48(33)44(49)58-46(3,4)5)32-22-25-35(51-9)38-37(32)41(53-11)39-36(40(38)52-10)29(2)56-43(55-27-31-20-16-13-17-21-31)42(39)54-26-30-18-14-12-15-19-30/h12-22,25,28-29,33-34,42-43H,23-24,26-27H2,1-11H3/t28-,29+,33+,34?,42+,43-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C16H19N3O3S2/c1-10-4-2-3-5-12(10)17-15(20)9-23-16-18-13-7-6-11(19(21)22)8-14(13)24-16/h6-8,10,12H,2-5,9H2,1H3,(H,17,20)/t10-,12+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CC5=CC(=CC=C5)C=C)C
InChI: InChI=1S/C24H32O4/c1-5-17-7-6-8-18(13-17)14-21-16(3)20-10-9-15(2)19-11-12-23(4)26-22(25-21)24(19,20)28-27-23/h5-8,13,15-16,19-22H,1,9-12,14H2,2-4H3/t15-,16-,19+,20+,21-,22-,23-,24-/m1/s1
SMILES: C=CC1=CC=C(C=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)Br)O)C7=CC=CC=C7)C8=CC(=CC=C8)Cl
InChI: InChI=1S/C40H30BrClN2O5/c1-2-22-11-14-26(15-12-22)43-36(46)29-17-16-28-30(34(29)38(43)48)21-32-37(47)44(27-10-6-9-25(42)20-27)39(49)40(32,23-7-4-3-5-8-23)35(28)31-19-24(41)13-18-33(31)45/h2-16,18-20,29-30,32,34-35,45H,1,17,21H2/t29-,30+,32-,34-,35+,40+/m0/s1
SMILES: C1CCC(C1)C(=O)N2CC[C@H]3[C@@H](C2)C[C@@H](O3)C4=CC(=CC=C4)NC(=O)CCl
InChI: InChI=1S/C21H27ClN2O3/c22-12-20(25)23-17-7-3-6-15(10-17)19-11-16-13-24(9-8-18(16)27-19)21(26)14-4-1-2-5-14/h3,6-7,10,14,16,18-19H,1-2,4-5,8-9,11-13H2,(H,23,25)/t16-,18+,19-/m1/s1
SMILES: CC1=CC(=NC=C1)C2=NC=CC(=C2)CCCCNC(=O)CCC3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI: InChI=1S/C57H68N7O9P/c1-39(2)64(40(3)4)74(71-33-13-29-58)73-51-36-54(72-52(51)38-70-57(44-15-9-8-10-16-44,45-18-22-47(68-6)23-19-45)46-20-24-48(69-7)25-21-46)63-37-43(55(66)62-56(63)67)17-26-53(65)61-30-12-11-14-42-28-32-60-50(35-42)49-34-41(5)27-31-59-49/h8-10,15-16,18-25,27-28,31-32,34-35,37,39-40,51-52,54H,11-14,17,26,30,33,36,38H2,1-7H3,(H,61,65)(H,62,66,67)/t51-,52+,54+,74?/m0/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)O)C4=C(C(=CC=C4)Cl)Cl
InChI: InChI=1S/C19H15Cl2NO2/c20-15-6-2-5-13(17(15)21)18-12-4-1-3-11(12)14-9-10(19(23)24)7-8-16(14)22-18/h1-3,5-9,11-12,18,22H,4H2,(H,23,24)/t11-,12+,18+/m0/s1
SMILES: CC1=CC(=CC(=C1)N([C@H]2[C@H]3CC[C@@]([C@H]2OC(=O)C4=C[C@H](CCC4=O)C(C)C)(C3(C)C)C)S(=O)(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C34H43NO5S/c1-21(2)24-13-14-29(36)27(20-24)32(37)40-31-30(28-15-16-34(31,7)33(28,5)6)35(25-18-22(3)17-23(4)19-25)41(38,39)26-11-9-8-10-12-26/h8-12,17-21,24,28,30-31H,13-16H2,1-7H3/t24-,28+,30-,31-,34-/m0/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=N\OC)/C4=CSC(=N4)N)/C=C/C5CC(=NO5)Br
InChI: InChI=1S/C26H25BrN6O7S2/c1-37-15-6-3-13(4-7-15)10-39-25(36)21-14(5-8-16-9-18(27)31-40-16)11-41-24-20(23(35)33(21)24)30-22(34)19(32-38-2)17-12-42-26(28)29-17/h3-8,12,16,20,24H,9-11H2,1-2H3,(H2,28,29)(H,30,34)/b8-5+,32-19-/t16?,20-,24-/m1/s1
SMILES: CN1C(=O)N2C=NC(=C2N=N1)C(=O)OCC3=CS(=O)[C@@H]4[C@@H](C(=O)N4C3C(=O)O)NC(=O)CC5=CC=CS5
InChI: InChI=1S/C20H17N7O8S2/c1-25-20(33)26-8-21-12(15(26)23-24-25)19(32)35-6-9-7-37(34)17-13(16(29)27(17)14(9)18(30)31)22-11(28)5-10-3-2-4-36-10/h2-4,7-8,13-14,17H,5-6H2,1H3,(H,22,28)(H,30,31)/t13-,14?,17-,37?/m1/s1
SMILES: C[C@H]1[C@H](N(C(=O)N1C)[C@H](C)S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
InChI: InChI=1S/C20H24N2O3S/c1-14-10-12-18(13-11-14)26(24,25)16(3)22-19(15(2)21(4)20(22)23)17-8-6-5-7-9-17/h5-13,15-16,19H,1-4H3/t15-,16-,19-/m0/s1
SMILES: CC(=O)C1=CC2=C(S1)[C@H]([C@@H](C(O2)(C)C)OC(=O)C)N3CCCC3=O
InChI: InChI=1S/C17H21NO5S/c1-9(19)12-8-11-15(24-12)14(18-7-5-6-13(18)21)16(22-10(2)20)17(3,4)23-11/h8,14,16H,5-7H2,1-4H3/t14-,16+/m1/s1
SMILES: C[N+]12CCCC[C@@H]1[C@H](CCC2)COC(=O)C3=CC=C(C=C3)N4C(=O)C=CC4=O
InChI: InChI=1S/C22H27N2O4/c1-24-13-3-2-6-19(24)17(5-4-14-24)15-28-22(27)16-7-9-18(10-8-16)23-20(25)11-12-21(23)26/h7-12,17,19H,2-6,13-15H2,1H3/q+1/t17-,19-,24?/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CO3
InChI: InChI=1S/C21H24N2O5/c1-14-5-2-3-6-17(14)23-19(24)13-28-21(26)15-8-10-16(11-9-15)22-20(25)18-7-4-12-27-18/h4,7-12,14,17H,2-3,5-6,13H2,1H3,(H,22,25)(H,23,24)/t14-,17+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=C(C=C(C=C2)Br)F
InChI: InChI=1S/C16H19BrFNO3/c1-10-4-2-3-5-14(10)19-15(20)9-22-16(21)12-7-6-11(17)8-13(12)18/h6-8,10,14H,2-5,9H2,1H3,(H,19,20)/t10-,14+/m1/s1
SMILES: C[C@@]1(CCCC[C@H]1C2=CC=C(C=C2)O)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4
InChI: InChI=1S/C25H33N3O2/c1-25(14-6-5-9-23(25)20-10-12-22(29)13-11-20)26-24(30)19-27-15-17-28(18-16-27)21-7-3-2-4-8-21/h2-4,7-8,10-13,23,29H,5-6,9,14-19H2,1H3,(H,26,30)/p+1/t23-,25-/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=CSC=C5OC)C)O)F)C)F
InChI: InChI=1S/C28H31F3O6S2/c1-14-7-17-18-9-20(30)19-8-15(32)5-6-25(19,2)27(18,31)22(33)10-26(17,3)28(14,24(35)39-13-29)37-23(34)16-11-38-12-21(16)36-4/h5-6,8,11-12,14,17-18,20,22,33H,7,9-10,13H2,1-4H3/t14-,17+,18+,20+,22+,25+,26+,27+,28+/m1/s1
SMILES: C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/C=C/C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C
InChI: InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8+/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)CN2C3=CC=CC=C3[N+](=C2C4=CC=C(C=C4)Cl)C)C(C)C
InChI: InChI=1S/C26H32ClN2O2/c1-17(2)21-14-9-18(3)15-24(21)31-25(30)16-29-23-8-6-5-7-22(23)28(4)26(29)19-10-12-20(27)13-11-19/h5-8,10-13,17-18,21,24H,9,14-16H2,1-4H3/q+1/t18-,21-,24-/m1/s1
SMILES: C[C@H]1[C@@](N=C(N1C)C2=CN(C(=O)C=C2)C)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)C(F)(F)F
InChI: InChI=1S/C23H20F4N4O/c1-14-22(16-5-8-18(24)9-6-16,17-7-10-19(28-12-17)23(25,26)27)29-21(31(14)3)15-4-11-20(32)30(2)13-15/h4-14H,1-3H3/t14-,22+/m0/s1
SMILES: C/C(=C\COC(=O)C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)CC2=CC=C(C=C2)OC(=O)C)OC(=O)CC3=CC(=C(C=C3)OC(=O)C)OC(=O)C
InChI: InChI=1S/C39H44O18/c1-21(14-15-48-22(2)40)19-50-39-38(57-35(47)18-29-10-13-31(52-25(5)43)32(16-29)53-26(6)44)37(36(54-27(7)45)33(55-39)20-49-23(3)41)56-34(46)17-28-8-11-30(12-9-28)51-24(4)42/h8-14,16,33,36-39H,15,17-20H2,1-7H3/b21-14+/t33-,36-,37+,38-,39-/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCN3C4=CC=CC=C4N=N3)[C@]5(C1=O)[C@@H]([C@H]6C(=O)O[C@@H]([C@@H](N6[C@@H]5C7=CC(=CC=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)NCC=C
InChI: InChI=1S/C54H51N7O9/c1-5-27-55-49(63)43-46-51(65)70-47(36-19-10-7-11-20-36)45(35-17-8-6-9-18-35)61(46)48(37-21-14-22-38(32-37)69-30-29-62)54(43)39-31-34(16-15-28-59-42-24-13-12-23-40(42)57-58-59)25-26-41(39)60(52(54)66)53(67)56-44(33(2)3)50(64)68-4/h5-14,17-26,31-33,43-48,62H,1,27-30H2,2-4H3,(H,55,63)(H,56,67)/t43-,44-,45-,46-,47+,48+,54-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C(C)C)C(=O)OC)OC3=CC=C(C=C3)Cl)N=[N+]=[N-]
InChI: InChI=1S/C22H28ClN6O8P/c1-12(2)19(21(31)34-4)27-38(33,37-15-7-5-14(23)6-8-15)35-11-17-16(26-28-24)9-18(36-17)29-10-13(3)20(30)25-22(29)32/h5-8,10,12,16-19H,9,11H2,1-4H3,(H,27,33)(H,25,30,32)/t16-,17+,18+,19-,38?/m0/s1
SMILES: C1CN(C[C@@H]([C@H]1C2=CC(=C(C=C2F)F)F)N)C3=NC=CC=N3
InChI: InChI=1S/C15H15F3N4/c16-11-7-13(18)12(17)6-10(11)9-2-5-22(8-14(9)19)15-20-3-1-4-21-15/h1,3-4,6-7,9,14H,2,5,8,19H2/t9-,14+/m1/s1
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)CO)O)O)N
InChI: InChI=1S/C23H32N2O12/c24-12(5-10-6-25-13-4-2-1-3-11(10)13)21(33)35-19-18(31)16(29)14(7-26)34-22(19)37-23(9-28)20(32)17(30)15(8-27)36-23/h1-4,6,12,14-20,22,25-32H,5,7-9,24H2/t12-,14+,15+,16+,17+,18-,19+,20-,22+,23-/m0/s1
SMILES: CC1=CC(=CC=C1)C2=C(OC(=C2)C(=O)[C@H](CC3=CC=CC=C3)C(=O)N4[C@H](COC4=O)C5=CC=CC=C5)CCCO[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC)CO)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C54H55NO11/c1-36-17-15-26-41(29-36)42-31-46(48(57)43(30-37-18-7-3-8-19-37)52(58)55-44(35-64-54(55)59)40-24-13-6-14-25-40)65-45(42)27-16-28-61-51-50(63-34-39-22-11-5-12-23-39)49(47(32-56)66-53(51)60-2)62-33-38-20-9-4-10-21-38/h3-15,17-26,29,31,43-44,47,49-51,53,56H,16,27-28,30,32-35H2,1-2H3/t43-,44+,47+,49+,50-,51-,53-/m0/s1
SMILES: CSC1=CC=C(C=C1)[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4)ON2C5=CC=CC=C5
InChI: InChI=1S/C24H20N2O3S/c1-30-19-14-12-16(13-15-19)21-20-22(29-26(21)18-10-6-3-7-11-18)24(28)25(23(20)27)17-8-4-2-5-9-17/h2-15,20-22H,1H3/t20-,21+,22-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)SC2=NN=C3N2C=C(C=C3Cl)Cl
InChI: InChI=1S/C17H22Cl2N4OS/c1-9-5-4-6-14(10(9)2)20-16(24)11(3)25-17-22-21-15-13(19)7-12(18)8-23(15)17/h7-11,14H,4-6H2,1-3H3,(H,20,24)/t9-,10+,11+,14-/m0/s1
SMILES: C1=CC=C2[C@@H]([C@H](C=CC2=C1)OC3=CC=C(C=C3)[N+](=O)[O-])O
InChI: InChI=1S/C16H13NO4/c18-16-14-4-2-1-3-11(14)5-10-15(16)21-13-8-6-12(7-9-13)17(19)20/h1-10,15-16,18H/t15-,16-/m0/s1
SMILES: CC1=CC=C(C=C1)C2=CN([C@@H]3[N@+]2(CCC3)C)C4=CC=C(C=C4)Br
InChI: InChI=1S/C20H22BrN2/c1-15-5-7-16(8-6-15)19-14-22(18-11-9-17(21)10-12-18)20-4-3-13-23(19,20)2/h5-12,14,20H,3-4,13H2,1-2H3/q+1/t20-,23+/m1/s1
SMILES: C[C@H]1[C@@H]2N3C[C@@]4([C@@H]([C@H]3[C@H](N2C(=O)NC1=O)O4)OCC5=CC=CC=C5)COC(=O)C
InChI: InChI=1S/C20H23N3O6/c1-11-16(25)21-19(26)23-17(11)22-9-20(10-28-12(2)24)15(14(22)18(23)29-20)27-8-13-6-4-3-5-7-13/h3-7,11,14-15,17-18H,8-10H2,1-2H3,(H,21,25,26)/t11-,14+,15-,17-,18-,20+/m1/s1
SMILES: CCN(CC)C(=O)[C@]1(C[C@H]1[C@H](C(C)C)O)C2=CC=CC=C2
InChI: InChI=1S/C18H27NO2/c1-5-19(6-2)17(21)18(14-10-8-7-9-11-14)12-15(18)16(20)13(3)4/h7-11,13,15-16,20H,5-6,12H2,1-4H3/t15-,16-,18+/m0/s1
SMILES: C[C@@H]1C[C@H]2C(CO[C@]3(CC/C=C(/C[C@H]4C([C@@H]1OC(=O)C)C2[C@@H]3O4)\C)C)C
InChI: InChI=1S/C22H34O4/c1-12-7-6-8-22(5)21-18-16(14(3)11-24-22)10-13(2)20(25-15(4)23)19(18)17(9-12)26-21/h7,13-14,16-21H,6,8-11H2,1-5H3/b12-7+/t13-,14?,16+,17+,18?,19?,20-,21+,22+/m1/s1
SMILES: C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI: InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-26,29-30H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,25-,26-,27-,28+/m0/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H]3CCCN4[C@H]3[C@H](C(=O)N(C4=O)CC5=CC=CC=C5)CC6=CC=CC=C6
InChI: InChI=1S/C38H43N5O5/c1-38(2,3)48-36(46)41-32(22-27-23-39-30-18-11-10-17-28(27)30)34(44)40-31-19-12-20-42-33(31)29(21-25-13-6-4-7-14-25)35(45)43(37(42)47)24-26-15-8-5-9-16-26/h4-11,13-18,23,29,31-33,39H,12,19-22,24H2,1-3H3,(H,40,44)(H,41,46)/t29-,31+,32+,33+/m1/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)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=C(C=C6)O)Cl)C7=CC=C(C=C7)OC)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C40H30Cl4F3N5O6/c1-50(34-27(42)12-14-31(48-34)40(45,46)47)52-35(54)24-11-10-22-25(32(24)37(52)56)17-26-36(55)51(49-30-13-5-19(41)15-29(30)44)38(57)39(26,18-3-7-21(58-2)8-4-18)33(22)23-9-6-20(53)16-28(23)43/h3-10,12-16,24-26,32-33,49,53H,11,17H2,1-2H3/t24-,25+,26-,32-,33+,39+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCC(=O)O)CN4CCCCCCC4
InChI: InChI=1S/C31H42N2O6/c1-22-27(20-33-18-5-3-2-4-6-19-33)38-31(39-30(22)24-12-10-23(21-34)11-13-24)25-14-16-26(17-15-25)32-28(35)8-7-9-29(36)37/h10-17,22,27,30-31,34H,2-9,18-21H2,1H3,(H,32,35)(H,36,37)/t22-,27+,30+,31+/m1/s1
SMILES: COC(=O)C1=CC[C@@H]2[C@H]([C@@H]1C(C(=O)OC)(OC)OC)CCO2
InChI: InChI=1S/C15H22O7/c1-18-13(16)10-5-6-11-9(7-8-22-11)12(10)15(20-3,21-4)14(17)19-2/h5,9,11-12H,6-8H2,1-4H3/t9-,11-,12+/m1/s1
SMILES: CC(C)C/C=C\[C@@H](C1=CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4O)C)C)C(=O)[O-]
InChI: InChI=1S/C27H42O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h5,7,12,17,19-24,28H,6,8-11,13-16H2,1-4H3,(H,29,30)/p-1/b7-5-/t19-,20-,21-,22+,23-,24-,26-,27-/m0/s1
SMILES: C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)/C(=N\OCCF)/C3=CSC(=N3)N)C(=O)O)SC4=NC(=CS4)C5=CC=C(C=C5)C[N+]67CC[N+](CC6)(CC7)CC(=O)N
InChI: InChI=1S/C33H36FN9O6S3/c34-7-14-49-40-26(22-18-50-32(36)37-22)29(45)39-27-23-5-6-24(28(31(47)48)41(23)30(27)46)52-33-38-21(17-51-33)20-3-1-19(2-4-20)15-42-8-11-43(12-9-42,13-10-42)16-25(35)44/h1-4,17-18,23,27H,5-16H2,(H4-2,35,36,37,39,44,45,47,48)/p+2/b40-26-/t23-,27+,42?,43?/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)C[NH+](C)CC3=C(C=CC=C3Cl)F
InChI: InChI=1S/C19H23ClFN3O3/c1-12-6-3-4-9-16(12)24-18(26)17(25)23(19(24)27)11-22(2)10-13-14(20)7-5-8-15(13)21/h5,7-8,12,16H,3-4,6,9-11H2,1-2H3/p+1/t12-,16-/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)CC=C)OC)C3=CC(=C(C=C3)O)OC
InChI: InChI=1S/C20H22O5/c1-5-8-20-10-15(25-4)18(22)17(19(20)23)16(11(20)2)12-6-7-13(21)14(9-12)24-3/h5-7,9-11,16-17,21H,1,8H2,2-4H3/t11-,16+,17-,20-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Cl)O)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)CCCC(=O)O
InChI: InChI=1S/C36H30Cl2N2O7/c37-20-8-4-9-22(16-20)40-33(45)27-18-25-23(12-13-24-30(25)34(46)39(32(24)44)15-5-10-29(42)43)31(26-17-21(38)11-14-28(26)41)36(27,35(40)47)19-6-2-1-3-7-19/h1-4,6-9,11-12,14,16-17,24-25,27,30-31,41H,5,10,13,15,18H2,(H,42,43)/t24-,25+,27-,30-,31+,36+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)NC3CC3
InChI: InChI=1S/C18H28N2O4/c1-11-4-3-5-15(12(11)2)20-9-13(8-17(20)22)18(23)24-10-16(21)19-14-6-7-14/h11-15H,3-10H2,1-2H3,(H,19,21)/t11-,12-,13-,15-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C4=CC=NO4)N3C
InChI: InChI=1S/C18H22N2O/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(20(14)2)18(15)17-9-10-19-21-17/h3-6,9-10,14-16,18H,7-8,11H2,1-2H3/t14-,15+,16+,18-/m0/s1
SMILES: CC1(N([C@H](CO1)[C@@H]2[C@H](C2(Br)Br)CC3OCCCO3)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C18H29Br2NO5/c1-16(2,3)26-15(22)21-12(10-25-17(21,4)5)14-11(18(14,19)20)9-13-23-7-6-8-24-13/h11-14H,6-10H2,1-5H3/t11-,12-,14+/m1/s1
SMILES: C[C@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=C(C=CC=C2F)F
InChI: InChI=1S/C17H18F2N2O6/c1-9-5-14(22)10(11(9)7-21(25)26)6-16(24)27-8-15(23)20-17-12(18)3-2-4-13(17)19/h2-4,9-11H,5-8H2,1H3,(H,20,23)/t9-,10+,11+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)CC5=CC6=C(C=C5)N[C@@H]([C@H]7[C@@H]6C=CC7)C8=CC=C(C=C8)C
InChI: InChI=1S/C39H38N2/c1-24-9-15-28(16-10-24)38-32-7-3-5-30(32)34-22-26(13-19-36(34)40-38)21-27-14-20-37-35(23-27)31-6-4-8-33(31)39(41-37)29-17-11-25(2)12-18-29/h3-6,9-20,22-23,30-33,38-41H,7-8,21H2,1-2H3/t30-,31-,32+,33+,38+,39+/m0/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)[C@H](C(=O)O)N)O)O
InChI: InChI=1S/C10H13N3O7/c11-4(9(17)18)7-5(15)6(16)8(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-8,15-16H,11H2,(H,17,18)(H,12,14,19)/t4-,5+,6-,7-,8-/m1/s1
SMILES: COC1([C@@]2([C@H]3[C@H](CCC(=O)[C@H]3[C@]1(C(=C2Cl)Cl)Cl)O)Cl)OC
InChI: InChI=1S/C13H14Cl4O4/c1-20-13(21-2)11(16)7-5(18)3-4-6(19)8(7)12(13,17)10(15)9(11)14/h5,7-8,18H,3-4H2,1-2H3/t5-,7-,8+,11-,12+/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C
InChI: InChI=1S/C21H30O5/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/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
SMILES: C[NH+]1CC=C2[C@@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=C(C=CC(=C3)OC)F
InChI: InChI=1S/C20H18FN5O/c1-26-6-5-13-15(8-22)19(25)20(10-23,11-24)18(16(13)9-26)14-7-12(27-2)3-4-17(14)21/h3-5,7,15-16,18,25H,6,9H2,1-2H3/p+1/t15?,16-,18-/m1/s1
SMILES: CC1(O[C@H]2[C@@H]3C[C@H]([C@@H](C3)[C@H]2O1)CC(C(=O)OC)SC4=CC=CC=N4)C
InChI: InChI=1S/C19H25NO4S/c1-19(2)23-16-12-8-11(13(9-12)17(16)24-19)10-14(18(21)22-3)25-15-6-4-5-7-20-15/h4-7,11-14,16-17H,8-10H2,1-3H3/t11-,12+,13+,14?,16-,17+/m0/s1
SMILES: C[C@@H]1C=C(C(=O)C2([C@H]1CC3C4([C@@H]2[C@@H]([C@H]([C@@](C4CC(O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)OC(=O)C)C)C)OC
InChI: InChI=1S/C30H46O13/c1-12-8-15(38-6)25(36)28(3)14(12)9-18-29(4)17(30(5,37)26(39-7)23(24(28)29)40-13(2)32)10-19(42-18)43-27-22(35)21(34)20(33)16(11-31)41-27/h8,12,14,16-24,26-27,31,33-35,37H,9-11H2,1-7H3/t12-,14+,16-,17?,18?,19?,20-,21+,22-,23+,24-,26-,27+,28?,29?,30+/m1/s1
SMILES: CC[C@@H]1[C@H](C2=CC\3=NC(=C(/C3=C(/C)\[O-])C)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=NCC(CO)O)[O-])CC(=O)OC)CCC(=O)NCCNCCN(CC)CC)C)C.[Pd+2]
InChI: InChI=1S/C46H66N8O7.Pd/c1-10-31-25(4)34-22-39-42(29(8)56)27(6)36(51-39)20-35-26(5)32(13-14-40(58)48-16-15-47-17-18-54(11-2)12-3)44(52-35)33(19-41(59)61-9)45-43(46(60)49-23-30(57)24-55)28(7)37(53-45)21-38(31)50-34;/h20-22,25-26,30-32,47,50,55-57H,10-19,23-24H2,1-9H3,(H,48,58)(H,49,60);/q;+2/p-2/b34-22?,35-20?,38-21?,42-29+,45-33?;/t25-,26+,30?,31-,32+;/m1./s1
SMILES: CCCOC1=C(C=C(C=C1)[C@H]2[C@@H]3C[NH+](CC=C3[C@H](C(=N)C2(C#N)C#N)C#N)C)OCC
InChI: InChI=1S/C24H27N5O2/c1-4-10-31-20-7-6-16(11-21(20)30-5-2)22-19-13-29(3)9-8-17(19)18(12-25)23(28)24(22,14-26)15-27/h6-8,11,18-19,22,28H,4-5,9-10,13H2,1-3H3/p+1/t18-,19-,22+/m1/s1
SMILES: CC1=C([C@@](CCC1=O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C=C/C(CO)CO
InChI: InChI=1S/C20H32O9/c1-11-13(4-3-12(7-21)8-22)20(2,6-5-14(11)24)10-28-19-18(27)17(26)16(25)15(9-23)29-19/h3-4,12,15-19,21-23,25-27H,5-10H2,1-2H3/b4-3+/t15-,16-,17+,18-,19-,20-/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC(=C(C=C4)Cl)Cl)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C26H15Cl2NO5/c27-17-11-10-14(12-18(17)28)29-24(32)19-20(25(29)33)26(34-21(19)13-6-2-1-3-7-13)22(30)15-8-4-5-9-16(15)23(26)31/h1-12,19-21H/t19-,20-,21+/m1/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@H]2C(=O)NCC3=CC=CC=N3)C(=O)NC4=CC=C(C=C4)F
InChI: InChI=1S/C21H20FN3O2/c22-15-6-8-16(9-7-15)25-21(27)19-14-5-4-13(11-14)18(19)20(26)24-12-17-3-1-2-10-23-17/h1-10,13-14,18-19H,11-12H2,(H,24,26)(H,25,27)/t13-,14+,18+,19+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OCC1=C[C@@H]([C@]2(CCCCN(C2=O)C(=O)OCC3=CC=CC=C3)CC1)COCC4=CC=CC=C4
InChI: InChI=1S/C34H47NO5Si/c1-33(2,3)41(4,5)40-25-29-18-20-34(30(22-29)26-38-23-27-14-8-6-9-15-27)19-12-13-21-35(31(34)36)32(37)39-24-28-16-10-7-11-17-28/h6-11,14-17,22,30H,12-13,18-21,23-26H2,1-5H3/t30-,34+/m1/s1
SMILES: COC1=CC(=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)CCC7=CC=C(C=C7)O)OC)O
InChI: InChI=1S/C36H27Cl2F5N2O8/c1-52-20-11-16(47)12-21(53-2)23(20)24-17-7-8-18-22(32(49)44(31(18)48)10-9-14-3-5-15(46)6-4-14)19(17)13-35(37)33(50)45(34(51)36(24,35)38)30-28(42)26(40)25(39)27(41)29(30)43/h3-7,11-12,18-19,22,24,46-47H,8-10,13H2,1-2H3/t18-,19+,22-,24+,35+,36-/m0/s1
SMILES: C[C@]1(CC[C@@H]2[C@@]3(CCC[C@](C3C[C@@H]4[C@@]2(C1)O4)(C)CO)C)C=C
InChI: InChI=1S/C20H32O2/c1-5-17(2)10-7-14-19(4)9-6-8-18(3,13-21)15(19)11-16-20(14,12-17)22-16/h5,14-16,21H,1,6-13H2,2-4H3/t14-,15?,16-,17-,18-,19+,20+/m1/s1
SMILES: CCO[C@@]12[C@@H](C1(Cl)Cl)[C@H](OC3=CC=CC=C23)C4=CC=C(C=C4)F
InChI: InChI=1S/C18H15Cl2FO2/c1-2-22-17-13-5-3-4-6-14(13)23-15(16(17)18(17,19)20)11-7-9-12(21)10-8-11/h3-10,15-16H,2H2,1H3/t15-,16+,17+/m1/s1