EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H](CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h4-5,12,14,17-20,23H,6-11,13H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1
SMILES: C1[C@@H]2[C@H]1[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C(=O)N(C4=O)NC(=O)C5=CC(=CC=C5)Cl
InChI: InChI=1S/C18H15ClN2O3/c19-9-3-1-2-8(6-9)16(22)20-21-17(23)14-10-4-5-11(13-7-12(10)13)15(14)18(21)24/h1-6,10-15H,7H2,(H,20,22)/t10-,11+,12+,13-,14-,15+
SMILES: C[C@@H]1CC[C@H]([C@]2(C1)OC[C@H]3[C@@H](O2)C[C@H]4[C@]3(CCC5=C4C=CC(=C5)OC)C(F)(F)F)C(C)C
InChI: InChI=1S/C26H35F3O3/c1-15(2)20-8-5-16(3)13-25(20)31-14-22-23(32-25)12-21-19-7-6-18(30-4)11-17(19)9-10-24(21,22)26(27,28)29/h6-7,11,15-16,20-23H,5,8-10,12-14H2,1-4H3/t16-,20+,21-,22+,23+,24+,25-/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)NCC5=NC6=CC=CC=C6N5)C7=C(C=CC(=C7)C#CCCO)NC4=O)C8=CC=C(C=C8)OCCO)C9=CC=CC=C9
InChI: InChI=1S/C47H41N5O7/c53-24-10-9-11-29-18-23-35-34(27-29)47(46(57)51-35)39(44(55)48-28-38-49-36-16-7-8-17-37(36)50-38)41-45(56)59-42(31-14-5-2-6-15-31)40(30-12-3-1-4-13-30)52(41)43(47)32-19-21-33(22-20-32)58-26-25-54/h1-8,12-23,27,39-43,53-54H,10,24-26,28H2,(H,48,55)(H,49,50)(H,51,57)/t39-,40-,41-,42+,43+,47-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC23CC4CC(C2)CC(C4)C3)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H36O10/c1-13(26)30-11-20-21(32-14(2)27)22(33-15(3)28)23(34-16(4)29)24(35-20)31-12-25-8-17-5-18(9-25)7-19(6-17)10-25/h17-24H,5-12H2,1-4H3/t17?,18?,19?,20-,21-,22+,23-,24+,25?/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=CC(=CC=C2)N3C(=O)CCC3=O
InChI: InChI=1S/C21H25N3O6/c1-13-5-2-3-8-16(13)22-21(29)23-17(25)12-30-20(28)14-6-4-7-15(11-14)24-18(26)9-10-19(24)27/h4,6-7,11,13,16H,2-3,5,8-10,12H2,1H3,(H2,22,23,25,29)/t13-,16+/m0/s1
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)[O-])O.[Na+]
InChI: InChI=1S/C12H15NO11S.Na/c14-5-8-9(15)11(24-25(19,20)21)10(16)12(23-8)22-7-3-1-6(2-4-7)13(17)18;/h1-4,8-12,14-16H,5H2,(H,19,20,21);/q;+1/p-1/t8-,9+,10-,11+,12-;/m1./s1
SMILES: C1CC1NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CSCC[C@@H](C(=O)O)N)O)O
InChI: InChI=1S/C17H24N6O5S/c18-9(17(26)27)3-4-29-5-10-12(24)13(25)16(28-10)23-7-21-11-14(22-8-1-2-8)19-6-20-15(11)23/h6-10,12-13,16,24-25H,1-5,18H2,(H,26,27)(H,19,20,22)/t9-,10+,12+,13+,16+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CN(C)CC(=O)NC2=CC=C(C=C2)F
InChI: InChI=1S/C18H26FN3O2/c1-13-5-3-4-6-16(13)21-18(24)12-22(2)11-17(23)20-15-9-7-14(19)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,16-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)C2[C@@H]([C@@H](C(O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)/C=C/C5=CC=CC=C5)OCCOC
InChI: InChI=1S/C37H44N2O6Si/c1-27-25-39(36(41)38-34(27)40)35-33(43-24-23-42-5)31(22-21-28-15-9-6-10-16-28)32(45-35)26-44-46(37(2,3)4,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-22,25,31-33,35H,23-24,26H2,1-5H3,(H,38,40,41)/b22-21+/t31-,32?,33-,35?/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C24H24N2O5/c27-21(14-26-23(29)19-8-4-5-9-20(19)24(26)30)31-15-16-10-12-17(13-11-16)22(28)25-18-6-2-1-3-7-18/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2,(H,25,28)/t19-,20+
SMILES: CCCCCCCCCC[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=C(C=C3)OC
InChI: InChI=1S/C25H40O5/c1-5-6-7-8-9-10-11-12-13-21-22(23-24(28-21)30-25(2,3)29-23)27-18-19-14-16-20(26-4)17-15-19/h14-17,21-24H,5-13,18H2,1-4H3/t21-,22+,23-,24-/m1/s1
SMILES: CC(=O)OC[C@@]1([C@@H]([C@H](CN(O1)C2=C(C(=CC(=C2)C(=O)OC)OCC3=CC=CC=C3)I)N=[N+]=[N-])O)OCOC
InChI: InChI=1S/C24H27IN4O9/c1-15(30)36-13-24(37-14-33-2)22(31)18(27-28-26)11-29(38-24)19-9-17(23(32)34-3)10-20(21(19)25)35-12-16-7-5-4-6-8-16/h4-10,18,22,31H,11-14H2,1-3H3/t18-,22+,24+/m0/s1
SMILES: C1C[C@@H]([C@H](C=C1)CC(C[N+](=O)[O-])O)COCC2=CC=CC=C2
InChI: InChI=1S/C17H23NO4/c19-17(11-18(20)21)10-15-8-4-5-9-16(15)13-22-12-14-6-2-1-3-7-14/h1-4,6-8,15-17,19H,5,9-13H2/t15-,16-,17?/m1/s1
SMILES: C[C@@H]1C=C([C@@H]2[C@H]([C@]1(CO[C@@H]2C3=CC4=C(C=C3)OCO4)COC(=O)NC(C)C)C)C
InChI: InChI=1S/C23H31NO5/c1-13(2)24-22(25)27-11-23-10-26-21(20(16(23)5)14(3)8-15(23)4)17-6-7-18-19(9-17)29-12-28-18/h6-9,13,15-16,20-21H,10-12H2,1-5H3,(H,24,25)/t15-,16-,20-,21-,23-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@@H](/C(=C/F)/O[C@H]1N2C=NC3=C(N=CN=C32)N)F
InChI: InChI=1S/C12H11F2N5O3/c1-5(20)21-9-7(14)6(2-13)22-12(9)19-4-18-8-10(15)16-3-17-11(8)19/h2-4,7,9,12H,1H3,(H2,15,16,17)/b6-2-/t7-,9-,12-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)OC/C=C\CO)N=[N+]=[N-]
InChI: InChI=1S/C15H19N5O7/c1-9-7-20(14(23)17-13(9)22)12-6-10(18-19-16)11(27-12)8-26-15(24)25-5-3-2-4-21/h2-3,7,10-12,21H,4-6,8H2,1H3,(H,17,22,23)/b3-2-/t10-,11+,12+/m0/s1
SMILES: CC1(O[C@H]2[C@H]([C@H](O[C@H]2O1)COS(=O)(=O)C)CCN=[N+]=[N-])C
InChI: InChI=1S/C11H19N3O6S/c1-11(2)19-9-7(4-5-13-14-12)8(18-10(9)20-11)6-17-21(3,15)16/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10-/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)OC(=O)C6=CC=C(C=C6)F)OC
InChI: InChI=1S/C32H25FN2O6/c1-19-8-15-23(16-9-19)34-30(36)27-28(35(41-29(27)31(34)37)24-6-4-3-5-7-24)21-12-17-25(26(18-21)39-2)40-32(38)20-10-13-22(33)14-11-20/h3-18,27-29H,1-2H3/t27-,28+,29-/m0/s1
SMILES: C/C(=C\C(=O)C)/N1[C@H]([C@@H]2CCC3=C(C2=N1)C=C(C=C3)OC)C4=CC=CC=C4
InChI: InChI=1S/C23H24N2O2/c1-15(13-16(2)26)25-23(18-7-5-4-6-8-18)20-12-10-17-9-11-19(27-3)14-21(17)22(20)24-25/h4-9,11,13-14,20,23H,10,12H2,1-3H3/b15-13+/t20-,23+/m1/s1
SMILES: C1=CC=C(C=C1)CN2[C@H]([C@@](N=C2C3=CC=CC=C3)(C4=CC=CC=C4)C(=O)O)C5=CC=CC=C5
InChI: InChI=1S/C29H24N2O2/c32-28(33)29(25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)31(21-22-13-5-1-6-14-22)27(30-29)24-17-9-3-10-18-24/h1-20,26H,21H2,(H,32,33)/t26-,29-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COCC(=O)NC2=C(C(=CC=C2)Cl)Cl
InChI: InChI=1S/C18H24Cl2N2O3/c1-11-5-3-7-14(12(11)2)21-16(23)9-25-10-17(24)22-15-8-4-6-13(19)18(15)20/h4,6,8,11-12,14H,3,5,7,9-10H2,1-2H3,(H,21,23)(H,22,24)/t11-,12-,14+/m1/s1
SMILES: C1CC[NH+](CC1)[C@]23CCCC[C@H]2OC4=C(O3)C=C(C5=CC=CC=C54)N6CCOCC6
InChI: InChI=1S/C25H32N2O3/c1-6-12-27(13-7-1)25-11-5-4-10-23(25)29-24-20-9-3-2-8-19(20)21(18-22(24)30-25)26-14-16-28-17-15-26/h2-3,8-9,18,23H,1,4-7,10-17H2/p+1/t23-,25+/m1/s1
SMILES: C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OC)[C@@H]1C/C(=N\O)/C2=O
InChI: InChI=1S/C19H21NO3/c1-19-8-7-14-13-6-4-12(23-2)9-11(13)3-5-15(14)16(19)10-17(20-22)18(19)21/h4-6,9,14,16,22H,3,7-8,10H2,1-2H3/b20-17+/t14-,16+,19+/m1/s1
SMILES: C1[C@@H]2[C@H]3[C@H]4[C@H]1[C@H]5[C@@H]2[C@]6([C@@H]3[C@@H]4[C@@]5(O6)CO)CO
InChI: InChI=1S/C13H16O3/c14-2-12-8-4-1-5-7-6(4)10(12)11(7)13(3-15,16-12)9(5)8/h4-11,14-15H,1-3H2/t4-,5+,6+,7-,8-,9+,10+,11-,12+,13-
SMILES: CC1=C[C@H]([C@@H](CC1)C(C)C)C2=C(C=CC(=C2)CCC[Se](=O)C3=CC=CC=C3)OCOC
InChI: InChI=1S/C27H36O3Se/c1-20(2)24-14-12-21(3)17-25(24)26-18-22(13-15-27(26)30-19-29-4)9-8-16-31(28)23-10-6-5-7-11-23/h5-7,10-11,13,15,17-18,20,24-25H,8-9,12,14,16,19H2,1-4H3/t24-,25+,31?/m0/s1
SMILES: C1[C@H]([C@@H]([C@H](C1=O)SCCCSCC(=O)O)/C=C/[C@H](COC2=CC=CC=C2)O)O
InChI: InChI=1S/C20H26O6S2/c21-14(12-26-15-5-2-1-3-6-15)7-8-16-17(22)11-18(23)20(16)28-10-4-9-27-13-19(24)25/h1-3,5-8,14,16-17,20-22H,4,9-13H2,(H,24,25)/b8-7+/t14-,16+,17-,20-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O[Si](C)(C)C(C)(C)C)(CC(=O)OC)O
InChI: InChI=1S/C24H44N2O8Si2/c1-22(2,3)35(8,9)32-15-16-24(30,14-18(28)31-7)19(34-36(10,11)23(4,5)6)20(33-16)26-13-12-17(27)25-21(26)29/h12-13,16,19-20,30H,14-15H2,1-11H3,(H,25,27,29)/t16-,19+,20-,24+/m1/s1
SMILES: CCOC(=O)N(C)[C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=C(C=C6)C7=CC=CC=C7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C50H57N3O10/c1-4-29-60-50-46(52(3)49(56)59-5-2)32-44(51-61-33-34-17-21-38(22-18-34)53(57)58)42-30-37(15-9-11-27-54)41(16-10-12-28-55)47(48(42)50)43-31-40(25-26-45(43)63-50)62-39-23-19-36(20-24-39)35-13-7-6-8-14-35/h4,6-8,13-14,17-26,30-31,37,41,46-48,54-55H,1,5,9-12,15-16,27-29,32-33H2,2-3H3/t37-,41+,46-,47+,48+,50+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2[C@@H]([C@H]([C@@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C31H26N2O9/c1-19-17-33(31(38)32-26(19)34)27-25(42-30(37)22-15-9-4-10-16-22)24(41-29(36)21-13-7-3-8-14-21)23(40-27)18-39-28(35)20-11-5-2-6-12-20/h2-17,23-25,27H,18H2,1H3,(H,32,34,38)/t23-,24-,25+,27-/m0/s1
SMILES: CCC[NH+]1CC=C2[C@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=C(C=C3)OCC(=O)N
InChI: InChI=1S/C23H24N6O2/c1-2-8-29-9-7-17-18(10-24)22(28)23(13-25,14-26)21(19(17)11-29)15-3-5-16(6-4-15)31-12-20(27)30/h3-7,18-19,21,28H,2,8-9,11-12H2,1H3,(H2,27,30)/p+1/t18?,19-,21-/m0/s1
SMILES: CCC(C)CC(C)CC(C)C(C(C)/C=C(\C)/C(C(C)/C=C(\C)/C(C(C)/C=C(\C)/C(C(C)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O
InChI: InChI=1S/C45H80O16/c1-13-22(2)14-23(3)15-29(9)43(61-45-42(56)41(55)40(54)35(60-45)21-58-32(12)47)30(10)18-27(7)37(51)25(5)16-24(4)36(50)26(6)17-28(8)38(52)31(11)44(57)59-20-34(49)39(53)33(48)19-46/h16-18,22-23,25-26,29-31,33-43,45-46,48-56H,13-15,19-21H2,1-12H3/b24-16+,27-18+,28-17+/t22?,23?,25?,26?,29?,30?,31?,33-,34-,35-,36?,37?,38?,39-,40-,41+,42+,43?,45+/m1/s1
SMILES: [2H][C@]1([C@@](C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)([2H])[2H])([2H])O)CO
InChI: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1/i1D2,5D,6D
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)[C@H](CC2=CC=CC=C2)[C@@H]3C(=O)C=CC(=CCCOC[C@@H](CO)OCC4=CC=CC=C4)O3)C5=CC=CC=C5
InChI: InChI=1S/C37H39NO8/c1-26-34(29-16-9-4-10-17-29)46-37(42)38(26)36(41)32(22-27-12-5-2-6-13-27)35-33(40)20-19-30(45-35)18-11-21-43-25-31(23-39)44-24-28-14-7-3-8-15-28/h2-10,12-20,26,31-32,34-35,39H,11,21-25H2,1H3/t26-,31-,32-,34-,35-/m1/s1
SMILES: C/1C[C@H]([C@@H]([C@H]([C@@H](/C=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C29H32O4/c30-26-18-10-11-19-27(31-20-23-12-4-1-5-13-23)29(33-22-25-16-8-3-9-17-25)28(26)32-21-24-14-6-2-7-15-24/h1-9,11-17,19,26-30H,10,18,20-22H2/b19-11-/t26-,27-,28+,29+/m1/s1
SMILES: CCCOC(=O)C1=C(SC(=C1C)C)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O
InChI: InChI=1S/C18H25NO5S/c1-4-9-24-18(23)14-10(2)11(3)25-16(14)19-15(20)12-7-5-6-8-13(12)17(21)22/h12-13H,4-9H2,1-3H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)C2=NN([C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H17N3O3/c28-22(16-10-4-1-5-11-16)20-19-21(27(25-20)18-14-8-3-9-15-18)24(30)26(23(19)29)17-12-6-2-7-13-17/h1-15,19,21H/t19-,21+/m1/s1
SMILES: C[C@H](C(=O)NC1=CC=CC=C1OC)OC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H22N2O6/c1-12(18(24)21-15-9-5-6-10-16(15)27-2)28-17(23)11-22-19(25)13-7-3-4-8-14(13)20(22)26/h3-6,9-10,12-14H,7-8,11H2,1-2H3,(H,21,24)/t12-,13+,14+/m1/s1
SMILES: COC1=C(C(=CC(=C1)C(=O)N2CC[C@@H]3CCCC[C@H]3C2)Cl)OC
InChI: InChI=1S/C18H24ClNO3/c1-22-16-10-14(9-15(19)17(16)23-2)18(21)20-8-7-12-5-3-4-6-13(12)11-20/h9-10,12-13H,3-8,11H2,1-2H3/t12-,13-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)O)C5=C(C(=CC=C5)OC)O
InChI: InChI=1S/C24H21NO7/c1-10-8-16(26)15-9-14-11(6-7-13-19(14)24(30)25(31)23(13)29)18(20(15)21(10)27)12-4-3-5-17(32-2)22(12)28/h3-6,8,13-14,18-19,28,31H,7,9H2,1-2H3/t13-,14+,18+,19-/m0/s1
SMILES: C[C@@]1(COC(=O)[C@]1(C(=O)CC2(OCCO2)C3=CC=CC=C3)OCOC)C=C
InChI: InChI=1S/C20H24O7/c1-4-18(2)13-24-17(22)20(18,27-14-23-3)16(21)12-19(25-10-11-26-19)15-8-6-5-7-9-15/h4-9H,1,10-14H2,2-3H3/t18-,20-/m0/s1
SMILES: CC(C)(C)N1[C@@H]2[C@@H]3N(C[NH+](CN3C1=O)CCO)C(=O)N2
InChI: InChI=1S/C12H21N5O3/c1-12(2,3)17-8-9-15(10(19)13-8)6-14(4-5-18)7-16(9)11(17)20/h8-9,18H,4-7H2,1-3H3,(H,13,19)/p+1/t8-,9-/m1/s1
SMILES: C[C@@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C17H24N2O8/c1-9(18-17(25)26-8-10-5-3-2-4-6-10)15(23)19-12-14(22)13(21)11(7-20)27-16(12)24/h2-6,9,11-14,16,20-22,24H,7-8H2,1H3,(H,18,25)(H,19,23)/t9-,11+,12+,13+,14+,16?/m0/s1
SMILES: CC1=CC=CC=C1N2[C@H]([C@@H]3[C@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)F)C5=CC=CC=N5
InChI: InChI=1S/C23H18FN3O3/c1-14-6-2-3-8-18(14)27-20(17-7-4-5-13-25-17)19-21(30-27)23(29)26(22(19)28)16-11-9-15(24)10-12-16/h2-13,19-21H,1H3/t19-,20+,21+/m1/s1
SMILES: CCSC1CN2C[C@H]([C@H]3C[C@@H]2[C@]14C(=NC5=CC=CC=C45)C3)[C@H](C)O
InChI: InChI=1S/C20H26N2OS/c1-3-24-19-11-22-10-14(12(2)23)13-8-17-20(19,18(22)9-13)15-6-4-5-7-16(15)21-17/h4-7,12-14,18-19,23H,3,8-11H2,1-2H3/t12-,13+,14-,18+,19?,20-/m0/s1
SMILES: CC[N+](CC)(CCN(CCNC1=C2C=CC(=CC2=NC=C1)Cl)C(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C)CCO
InChI: InChI=1S/C47H74ClN4O3/c1-8-52(9-2,29-30-53)28-27-51(26-25-50-43-21-24-49-44-32-36(48)14-16-39(43)44)45(54)55-37-19-22-46(6)35(31-37)13-15-38-41-18-17-40(34(5)12-10-11-33(3)4)47(41,7)23-20-42(38)46/h13-14,16,21,24,32-34,37-38,40-42,53H,8-12,15,17-20,22-23,25-31H2,1-7H3,(H,49,50)/q+1/t34-,37+,38+,40-,41+,42+,46+,47-/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)/N=C/CCC4=CC=CC=C4)C
InChI: InChI=1S/C40H61N3O10/c1-12-30-40(8)34(43(38(48)53-40)41-20-16-19-28-17-14-13-15-18-28)25(4)31(44)23(2)22-39(7,49-11)35(26(5)32(45)27(6)36(47)51-30)52-37-33(46)29(42(9)10)21-24(3)50-37/h13-15,17-18,20,23-27,29-30,33-35,37,46H,12,16,19,21-22H2,1-11H3/b41-20+/t23-,24-,25+,26+,27-,29+,30-,33-,34-,35-,37+,39-,40-/m1/s1
SMILES: C[C@H]1C[C@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)NC3=CC=CC=C3C(=O)O
InChI: InChI=1S/C19H16N2O4/c1-11-8-15(11)17-7-6-13(25-17)9-12(10-20)18(22)21-16-5-3-2-4-14(16)19(23)24/h2-7,9,11,15H,8H2,1H3,(H,21,22)(H,23,24)/b12-9+/t11-,15+/m0/s1
SMILES: C[C@]12CCC(=O)[C@@]([C@@H]1[C@@H](C[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)O)(C)CO
InChI: InChI=1S/C20H32O5/c1-17(10-21)15(24)3-4-18(2)16(17)14(23)8-12-7-13-9-19(12,18)5-6-20(13,25)11-22/h12-14,16,21-23,25H,3-11H2,1-2H3/t12-,13-,14-,16+,17-,18+,19+,20+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CCC6=CC=CS6)S(=O)(=O)C)O)C(=C5)C(=O)C7=CC(=C(C=C7)F)F)O)C
InChI: InChI=1S/C36H43F2NO5S2/c1-32-12-8-24(40)20-34(32)15-16-36(26(21-34)31(41)23-6-7-27(37)28(38)19-23)29(32)9-13-33(2)30(36)10-14-35(33,42)22-39(46(3,43)44)17-11-25-5-4-18-45-25/h4-7,15-16,18-19,21,24,29-30,40,42H,8-14,17,20,22H2,1-3H3/t24?,29-,30-,32-,33+,34+,35-,36-/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C=CC(=C8)OC)O)C(=O)N(C7=O)C9=CC=C(C=C9)N=NC1=CC=C(C=C1)N(C)C)C
InChI: InChI=1S/C49H44ClN7O6S/c1-25-34-21-26(50)7-20-40(34)64-44(25)38-24-41(55(5)53-38)57-46(60)37-23-35-32(43(49(37,2)48(57)62)36-22-31(63-6)16-19-39(36)58)17-18-33-42(35)47(61)56(45(33)59)30-14-10-28(11-15-30)52-51-27-8-12-29(13-9-27)54(3)4/h7-17,19-22,24,33,35,37,42-43,58H,18,23H2,1-6H3/t33-,35+,37-,42-,43+,49+/m0/s1
SMILES: CC(C)CC[C@@H]([C@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O)O
InChI: InChI=1S/C29H48O4/c1-18(2)7-12-26(31)29(6,32)25-11-10-23-22-9-8-20-17-21(33-19(3)30)13-15-27(20,4)24(22)14-16-28(23,25)5/h8,18,21-26,31-32H,7,9-17H2,1-6H3/t21-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@H](C12CCCC23OCCO3)C[Si](C)(C)C)O
InChI: InChI=1S/C16H30O3Si/c1-12-10-14(17)13(11-20(2,3)4)15(12)6-5-7-16(15)18-8-9-19-16/h12-14,17H,5-11H2,1-4H3/t12-,13+,14+,15?/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2[C@H]3CCCC[C@@]3(CC[NH+]2CC4=CC=C(C=C4)Cl)O)O
InChI: InChI=1S/C23H28ClNO3/c1-28-21-14-17(7-10-20(21)26)22-19-4-2-3-11-23(19,27)12-13-25(22)15-16-5-8-18(24)9-6-16/h5-10,14,19,22,26-27H,2-4,11-13,15H2,1H3/p+1/t19-,22+,23+/m1/s1
SMILES: CCCC[C@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=CS3)C(=O)N(C2=O)C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C22H24N2O4S/c1-3-4-12-22(21(27)28-2)17-16(18(23-22)15-11-8-13-29-15)19(25)24(20(17)26)14-9-6-5-7-10-14/h5-11,13,16-18,23H,3-4,12H2,1-2H3/t16-,17-,18-,22-/m0/s1
SMILES: C1COCCN1C2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@H]6C(=O)N(C(=O)[C@]6([C@H]5C7=C(C(=CC=C7)F)O)C8=CC=CC=C8)C9=CC(=CC=C9)Cl
InChI: InChI=1S/C42H35ClFN3O6/c43-25-8-4-9-28(22-25)47-39(50)33-23-32-29(36(31-10-5-11-34(44)37(31)48)42(33,41(47)52)24-6-2-1-3-7-24)16-17-30-35(32)40(51)46(38(30)49)27-14-12-26(13-15-27)45-18-20-53-21-19-45/h1-16,22,30,32-33,35-36,48H,17-21,23H2/t30-,32+,33-,35-,36+,42+/m0/s1
SMILES: CC(=O)OC[C@@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@H]1O)C)CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)C
InChI: InChI=1S/C33H52O5/c1-21(34)38-20-30(5)24-11-14-32(7)25(29(24,4)13-12-26(30)35)10-9-22-23-19-28(2,3)15-17-33(23,27(36)37-8)18-16-31(22,32)6/h9,23-26,35H,10-20H2,1-8H3/t23-,24+,25+,26+,29-,30+,31+,32+,33-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@@H]1C[C@](C[C@@]2([C@H]1C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC(=O)C)O)(C)OC(=O)C
InChI: InChI=1S/C32H42O8Si/c1-17(2)41(18(3)4,19(5)6)40-25-15-31(9,39-21(8)34)16-32(37)14-13-23-27(28(25)32)30(36)22-11-10-12-24(38-20(7)33)26(22)29(23)35/h10-14,17-19,25,28,37H,15-16H2,1-9H3/t25-,28-,31+,32+/m1/s1
SMILES: C1CC2=CN([C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(OC1)O)O)O)C(=O)NC2=O
InChI: InChI=1S/C12H17N2O9P/c15-8-7-5-22-24(19,20)21-3-1-2-6-4-14(11(23-7)9(8)16)12(18)13-10(6)17/h4,7-9,11,15-16H,1-3,5H2,(H,19,20)(H,13,17,18)/t7-,8-,9-,11-/m1/s1
SMILES: CC(C)C1=CC=C(C=C1)CC2=CC(=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C22H28O5/c1-13(2)16-8-6-14(7-9-16)10-15-4-3-5-17(11-15)22-21(26)20(25)19(24)18(12-23)27-22/h3-9,11,13,18-26H,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OCCN8CC8)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C59H81N3O10/c1-3-5-6-7-8-9-10-11-12-20-35-67-58(65)62(41-45-25-27-53-54(37-45)69-43-68-53)55-40-51(60-71-42-44-21-14-13-15-22-44)49-38-46(23-16-18-32-63)48(24-17-19-33-64)56-50-39-47(66-36-31-61-29-30-61)26-28-52(50)72-59(55,57(49)56)70-34-4-2/h4,13-15,21-22,25-28,37-39,46,48,55-57,63-64H,2-3,5-12,16-20,23-24,29-36,40-43H2,1H3/t46-,48+,55-,56+,57+,59+/m0/s1
SMILES: COC1=C(C(=CC(=C1)C=O)I)O[C@H]2C=C(C[C@H]([C@@H]2O)NCC3CC3)C(=O)NCCO
InChI: InChI=1S/C21H27IN2O6/c1-29-18-7-13(11-26)6-15(22)20(18)30-17-9-14(21(28)23-4-5-25)8-16(19(17)27)24-10-12-2-3-12/h6-7,9,11-12,16-17,19,24-25,27H,2-5,8,10H2,1H3,(H,23,28)/t16-,17+,19+/m1/s1
SMILES: C=CCCCO[C@H]1C[C@@H]([C@](O1)(COCC2=CC=CC=C2)C(=O)O)O
InChI: InChI=1S/C18H24O6/c1-2-3-7-10-23-16-11-15(19)18(24-16,17(20)21)13-22-12-14-8-5-4-6-9-14/h2,4-6,8-9,15-16,19H,1,3,7,10-13H2,(H,20,21)/t15-,16+,18+/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC5=CC=CC=C54)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC(=CC=C7)[N+](=O)[O-]
InChI: InChI=1S/C31H22BrCl2N3O7/c32-14-35-28(41)30(33)13-21-19(25(31(30,34)29(35)42)24-18-7-2-1-4-15(18)8-11-22(24)38)9-10-20-23(21)27(40)36(26(20)39)16-5-3-6-17(12-16)37(43)44/h1-9,11-12,20-21,23,25,38H,10,13-14H2/t20-,21+,23-,25+,30+,31-/m0/s1
SMILES: CC1=CC=C(S1)[C@@H]2[C@@H]3CCCC=C3[C@@H]([C@@H](C2(C#N)C#N)[NH3+])C#N
InChI: InChI=1S/C18H18N4S/c1-11-6-7-15(23-11)16-13-5-3-2-4-12(13)14(8-19)17(22)18(16,9-20)10-21/h4,6-7,13-14,16-17H,2-3,5,22H2,1H3/p+1/t13-,14+,16+,17+/m1/s1
SMILES: C[C@H]1C/C=C/CC2=C(C(=CC=C2)O)C(=O)O[C@H](C[C@H]1O)CC=C
InChI: InChI=1S/C19H24O4/c1-3-7-15-12-17(21)13(2)8-4-5-9-14-10-6-11-16(20)18(14)19(22)23-15/h3-6,10-11,13,15,17,20-21H,1,7-9,12H2,2H3/b5-4+/t13-,15-,17+/m0/s1
SMILES: CC(C)(OC)OC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC)OS(=O)(=O)C)OC2CCCCO2
InChI: InChI=1S/C24H42O9S/c1-24(2,29-4)31-17-19-18(12-8-6-7-9-13-22(25)28-3)21(33-34(5,26)27)16-20(19)32-23-14-10-11-15-30-23/h6,8,18-21,23H,7,9-17H2,1-5H3/b8-6-/t18-,19-,20-,21+,23?/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@@H]2N1C(=N[C@@H]3[C@@H]([C@H]([C@@H]([C@@]3(CO)O)O)O)O)OC2)O)O)O
InChI: InChI=1S/C13H22N2O9/c16-3-13(23)10(8(20)9(21)11(13)22)14-12-15-1-5(17)7(19)6(18)4(15)2-24-12/h4-11,16-23H,1-3H2/t4-,5+,6-,7-,8-,9-,10-,11+,13+/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OC(=O)C5=CC(=CC=C5)I)C)C
InChI: InChI=1S/C28H37IO3/c1-17(30)23-9-10-24-22-8-7-19-16-21(32-26(31)18-5-4-6-20(29)15-18)11-13-27(19,2)25(22)12-14-28(23,24)3/h4-6,15,19,21-25H,7-14,16H2,1-3H3/t19-,21+,22-,23+,24-,25-,27-,28+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]([C@@H]([C@H](N2CC3=CC=CC=C3)C4=CC=C(C=C4)C)[N+](=O)[O-])NCC5=CC=CC=C5
InChI: InChI=1S/C32H33N3O2/c1-23-13-17-27(18-14-23)30-29(33-21-25-9-5-3-6-10-25)32(35(36)37)31(28-19-15-24(2)16-20-28)34(30)22-26-11-7-4-8-12-26/h3-20,29-33H,21-22H2,1-2H3/t29-,30-,31-,32+/m1/s1
SMILES: CN1C[C@H]([C@@H](C12SCCS2)C(=O)C3=CC=CC=C3)C4=CN(C=N4)C
InChI: InChI=1S/C18H21N3OS2/c1-20-11-15(19-12-20)14-10-21(2)18(23-8-9-24-18)16(14)17(22)13-6-4-3-5-7-13/h3-7,11-12,14,16H,8-10H2,1-2H3/t14-,16+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CN3CCN(CC3)CC4=CC=CC(=C4)C
InChI: InChI=1S/C23H32N4O3/c1-17-6-5-8-19(14-17)15-24-10-12-25(13-11-24)16-26-21(28)22(29)27(23(26)30)20-9-4-3-7-18(20)2/h5-6,8,14,18,20H,3-4,7,9-13,15-16H2,1-2H3/t18-,20+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)NC6=CC=CC=C6
InChI: InChI=1S/C36H41NO11/c1-19-23(39)17-36(44)30(47-31(42)21-12-8-6-9-13-21)28-34(5,24(40)16-25-35(28,18-45-25)48-20(2)38)29(41)27(26(19)33(36,3)4)46-32(43)37-22-14-10-7-11-15-22/h6-15,23-25,27-28,30,39-40,44H,16-18H2,1-5H3,(H,37,43)/t23-,24-,25+,27+,28-,30-,34+,35-,36+/m0/s1
SMILES: CC1=CC=C(C=C1)N2[C@@H]([C@H](CCC2=O)C(=O)NCCN(C)C)C3=CC=CC=C3OC
InChI: InChI=1S/C24H31N3O3/c1-17-9-11-18(12-10-17)27-22(28)14-13-20(24(29)25-15-16-26(2)3)23(27)19-7-5-6-8-21(19)30-4/h5-12,20,23H,13-16H2,1-4H3,(H,25,29)/t20-,23+/m0/s1
SMILES: CC1=C(C2=C(C=C1)[C@]3([C@H]4[C@@H]([C@H]5N3CCC5)C(=O)N(C4=O)C6=CC=C(C=C6)Cl)C(=O)N2)C
InChI: InChI=1S/C24H22ClN3O3/c1-12-5-10-16-20(13(12)2)26-23(31)24(16)19-18(17-4-3-11-27(17)24)21(29)28(22(19)30)15-8-6-14(25)7-9-15/h5-10,17-19H,3-4,11H2,1-2H3,(H,26,31)/t17-,18+,19-,24-/m0/s1
SMILES: CCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CCOCCO)C(=O)OC)OCC=C
InChI: InChI=1S/C43H59N3O11/c1-4-23-54-43-38(46(42(51)52-3)19-24-53-25-22-49)28-36(45-55-29-30-13-7-6-8-14-30)34-26-31(15-9-11-20-47)33(16-10-12-21-48)39(40(34)43)35-27-32(17-18-37(35)57-43)56-41(50)44-5-2/h4,6-8,13-14,17-18,26-27,31,33,38-40,47-49H,1,5,9-12,15-16,19-25,28-29H2,2-3H3,(H,44,50)/t31-,33+,38-,39+,40+,43+/m0/s1
SMILES: COC1[C@@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=CC=C2)C(F)(F)F)OC(=O)C3=CC(=CC=C3)C(F)(F)F)OC(=O)C4=CC(=CC=C4)C(F)(F)F
InChI: InChI=1S/C30H21F9O8/c1-43-27-23(47-26(42)17-7-4-10-20(13-17)30(37,38)39)22(46-25(41)16-6-3-9-19(12-16)29(34,35)36)21(45-27)14-44-24(40)15-5-2-8-18(11-15)28(31,32)33/h2-13,21-23,27H,14H2,1H3/t21-,22-,23-,27?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C(=C(C3=C(N=CN=C32)N)C#N)Br)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H18BrN5O7/c1-7(25)28-5-11-13(29-8(2)26)14(30-9(3)27)18(31-11)24-15(19)10(4-20)12-16(21)22-6-23-17(12)24/h6,11,13-14,18H,5H2,1-3H3,(H2,21,22,23)/t11-,13-,14+,18-/m1/s1
SMILES: C[C@]1\2CC[C@H]3[C@H]([C@@H]1CC/C2=N/N)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C18H24N2O/c1-18-9-8-14-13-5-3-12(21)10-11(13)2-4-15(14)16(18)6-7-17(18)20-19/h3,5,10,14-16,21H,2,4,6-9,19H2,1H3/b20-17-/t14-,15-,16+,18+/m1/s1
SMILES: CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C[NH+]3CC[C@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C20H32N4O3/c1-14-6-9-20(10-7-14)18(26)24(19(27)21-20)22-17(25)13-23-11-8-15-4-2-3-5-16(15)12-23/h14-16H,2-13H2,1H3,(H,21,27)(H,22,25)/p+1/t14?,15-,16-,20?/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)/C=C/C2=CC=CC=C2Cl
InChI: InChI=1S/C19H23ClN2O4/c1-13-6-2-5-9-16(13)21-19(25)22-17(23)12-26-18(24)11-10-14-7-3-4-8-15(14)20/h3-4,7-8,10-11,13,16H,2,5-6,9,12H2,1H3,(H2,21,22,23,25)/b11-10+/t13-,16-/m1/s1
SMILES: CC(C)N[C@H]1CC[C@@H](C[C@H]1CS(=O)(=O)C2=CC=CC=C2)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F
InChI: InChI=1S/C26H32F3N3O4S/c1-17(2)31-23-12-11-21(14-19(23)16-37(35,36)22-9-4-3-5-10-22)32-24(33)15-30-25(34)18-7-6-8-20(13-18)26(27,28)29/h3-10,13,17,19,21,23,31H,11-12,14-16H2,1-2H3,(H,30,34)(H,32,33)/t19-,21-,23-/m0/s1
SMILES: CC(C)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI: InChI=1S/C17H27NO9/c1-8(2)24-17-14(18-9(3)19)16(26-12(6)22)15(25-11(5)21)13(27-17)7-23-10(4)20/h8,13-17H,7H2,1-6H3,(H,18,19)/t13-,14-,15+,16-,17+/m0/s1
SMILES: C1CC[C@@H]([C@@H](C1)NC(=O)C2=NN(C(=C2CO)C3=CC=C(C=C3)OS(=O)(=O)CCC(F)(F)F)C4=CC=CC=C4Cl)O
InChI: InChI=1S/C26H27ClF3N3O6S/c27-19-5-1-3-7-21(19)33-24(16-9-11-17(12-10-16)39-40(37,38)14-13-26(28,29)30)18(15-34)23(32-33)25(36)31-20-6-2-4-8-22(20)35/h1,3,5,7,9-12,20,22,34-35H,2,4,6,8,13-15H2,(H,31,36)/t20-,22+/m1/s1