EdisonScientific/glyph-datasets huggingface dataset:
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)CN)CN5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C36H40N4O5/c1-25-34(23-38-16-18-39(19-17-38)32-12-14-33(15-13-32)40(42)43)44-36(45-35(25)28-10-8-26(24-41)9-11-28)31-7-3-6-30(21-31)29-5-2-4-27(20-29)22-37/h2-15,20-21,25,34-36,41H,16-19,22-24,37H2,1H3/t25-,34+,35+,36+/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NC2=CC=CC=C2N)C3=COC4=CC=CC=C4C3=O)CCCO
InChI: InChI=1S/C26H28N2O6/c1-2-32-26-16(9-7-13-29)18(19-15-33-22-12-6-3-8-17(22)24(19)30)14-23(34-26)25(31)28-21-11-5-4-10-20(21)27/h3-6,8,10-12,14-16,18,26,29H,2,7,9,13,27H2,1H3,(H,28,31)/t16-,18+,26-/m0/s1
SMILES: CC(C1CN(C2=C1C3=CC=CC=C3C(=C2)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=CC=CC=C8N7)Cl
InChI: InChI=1S/C46H43ClN4O12/c1-22(47)32-20-51(45(57)36-18-28-16-29(14-15-34(28)50-36)48-44(56)35-17-27-10-6-9-13-33(27)49-35)37-19-38(30-11-7-8-12-31(30)40(32)37)62-46-43(61-26(5)55)42(60-25(4)54)41(59-24(3)53)39(63-46)21-58-23(2)52/h6-19,22,32,39,41-43,46,49-50H,20-21H2,1-5H3,(H,48,56)/t22?,32?,39-,41-,42+,43+,46-/m1/s1
SMILES: C[C@H]1C[C@@H]([C@@]2(N1)C3=C(C=CC(=C3)F)NC2=O)C(=O)NC4=C(C=CC(=C4)OC)OC
InChI: InChI=1S/C21H22FN3O4/c1-11-8-15(19(26)23-17-10-13(28-2)5-7-18(17)29-3)21(25-11)14-9-12(22)4-6-16(14)24-20(21)27/h4-7,9-11,15,25H,8H2,1-3H3,(H,23,26)(H,24,27)/t11-,15+,21-/m0/s1
SMILES: CC(=C(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])N2[C@@H]([C@@H](C2=O)NC(=O)COC3=CC=CC=C3)SC(=O)C)C
InChI: InChI=1S/C25H25N3O8S/c1-15(2)22(25(32)36-13-17-9-11-18(12-10-17)28(33)34)27-23(31)21(24(27)37-16(3)29)26-20(30)14-35-19-7-5-4-6-8-19/h4-12,21,24H,13-14H2,1-3H3,(H,26,30)/t21-,24-/m1/s1
SMILES: C1[C@H]2CC(=O)N3[C@H]2[C@H]1C(=O)C[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C15H15NO2/c17-13-8-12(9-4-2-1-3-5-9)16-14(18)7-10-6-11(13)15(10)16/h1-5,10-12,15H,6-8H2/t10-,11+,12-,15+/m0/s1
SMILES: CN1[C@@H]2[C@H]1[C@@]3([C@H](C4=C(N3C2)C(=O)C(C5(C4=O)OCCO5)Br)COC(=O)N)O
InChI: InChI=1S/C16H18BrN3O7/c1-19-7-4-20-9-8(6(5-25-14(18)23)15(20,24)12(7)19)13(22)16(11(17)10(9)21)26-2-3-27-16/h6-7,11-12,24H,2-5H2,1H3,(H2,18,23)/t6-,7-,11?,12-,15+,19?/m0/s1
SMILES: CCOC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)N[C@H]2CCCC[C@@H]2C)OCC#C
InChI: InChI=1S/C22H26N2O3/c1-4-12-27-20-11-10-17(14-21(20)26-5-2)13-18(15-23)22(25)24-19-9-7-6-8-16(19)3/h1,10-11,13-14,16,19H,5-9,12H2,2-3H3,(H,24,25)/b18-13+/t16-,19-/m0/s1
SMILES: CC(C)([C@@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)CC=C)OC)O
InChI: InChI=1S/C26H35NO4/c1-6-12-27-13-11-25-20-16-7-8-17(29-4)21(20)31-22(25)26(30-5)10-9-24(25,19(27)14-16)15-18(26)23(2,3)28/h6-8,18-19,22,28H,1,9-15H2,2-5H3/t18-,19+,22+,24+,25-,26+/m0/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=CC(=C5)O)O[C@H]3[C@H](CC4)OC(=O)C6=CN=CC=C6
InChI: InChI=1S/C23H24N2O4/c1-25-8-6-23-16-4-5-18(29-22(27)13-3-2-7-24-12-13)21(23)28-19-11-15(26)9-14(20(19)23)10-17(16)25/h2-3,7,9,11-12,16-18,21,26H,4-6,8,10H2,1H3/t16-,17+,18-,21-,23-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1S(=O)(=O)CP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
InChI: InChI=1S/C18H28N3O15PS/c1-7(23)19-11-14(27)12(25)8(4-22)36-17(11)38(32,33)6-37(30,31)34-5-9-13(26)15(28)16(35-9)21-3-2-10(24)20-18(21)29/h2-3,8-9,11-17,22,25-28H,4-6H2,1H3,(H,19,23)(H,30,31)(H,20,24,29)/t8-,9-,11-,12-,13-,14-,15-,16-,17+/m1/s1
SMILES: C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CC[C@@]23[C@@H]([C@H]([C@@](O2)([C@@]([C@H](O3)CN)(C(=O)O)O)C(=O)O)O)O)OC(=O)C
InChI: InChI=1S/C25H33NO11/c1-13(18(35-15(3)27)14(2)11-16-7-5-4-6-8-16)9-10-23-19(28)20(29)25(37-23,22(32)33)24(34,21(30)31)17(12-26)36-23/h4-8,14,17-20,28-29,34H,1,9-12,26H2,2-3H3,(H,30,31)(H,32,33)/t14-,17-,18-,19-,20-,23+,24-,25+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@@H]3[C@H](O2)NC3=O)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C28H29NO5/c30-27-24-26(33-18-22-14-8-3-9-15-22)25(32-17-21-12-6-2-7-13-21)23(34-28(24)29-27)19-31-16-20-10-4-1-5-11-20/h1-15,23-26,28H,16-19H2,(H,29,30)/t23-,24+,25+,26-,28+/m1/s1
SMILES: C[C@]12CCC3C(=CC(=O)[C@]4([C@@]3(CC(C(C4)O)O)C)C)[C@@]1(CCC2[C@](C)([C@@H](C[C@@H](CO)C(C)(C)O)O)O)O
InChI: InChI=1S/C29H48O8/c1-24(2,35)16(15-30)11-23(34)28(6,36)21-8-10-29(37)18-12-22(33)27(5)14-20(32)19(31)13-26(27,4)17(18)7-9-25(21,29)3/h12,16-17,19-21,23,30-32,34-37H,7-11,13-15H2,1-6H3/t16-,17?,19?,20?,21?,23+,25+,26+,27-,28+,29+/m0/s1
SMILES: C[C@@]12C=C[C@@]3(O1)[C@@H]([C@@H]2C(=O)[O-])C(=O)N4[C@@H]3OCCC4
InChI: InChI=1S/C13H15NO5/c1-12-3-4-13(19-12)7(8(12)10(16)17)9(15)14-5-2-6-18-11(13)14/h3-4,7-8,11H,2,5-6H2,1H3,(H,16,17)/p-1/t7-,8+,11+,12-,13+/m0/s1
SMILES: CC1([C@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
InChI: InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12-,14+/m1/s1
SMILES: COC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N
InChI: InChI=1S/C11H14FN5O4/c1-20-9-6-8(15-11(13)16-9)17(3-14-6)10-5(12)7(19)4(2-18)21-10/h3-5,7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,5-,7-,10-/m1/s1
SMILES: C/C=C/CN(CC1=CC=CC=C1)C(=O)O[C@H]2C[C@H](CC[C@@H]2C(C)C)C
InChI: InChI=1S/C22H33NO2/c1-5-6-14-23(16-19-10-8-7-9-11-19)22(24)25-21-15-18(4)12-13-20(21)17(2)3/h5-11,17-18,20-21H,12-16H2,1-4H3/b6-5+/t18-,20+,21-/m0/s1
SMILES: COCCN1C(=O)[C@]2(CC3=CC=CC=C3N4[C@H]2CCCCC4)C(=O)NC1=O
InChI: InChI=1S/C20H25N3O4/c1-27-12-11-23-18(25)20(17(24)21-19(23)26)13-14-7-4-5-8-15(14)22-10-6-2-3-9-16(20)22/h4-5,7-8,16H,2-3,6,9-13H2,1H3,(H,21,24,26)/t16-,20-/m0/s1
SMILES: C[C@@]1(N[C@H]2CCC[C@]2(O1)C#CC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5
InChI: InChI=1S/C22H21NO3/c1-21(17-6-3-2-4-7-17)23-20-8-5-12-22(20,26-21)13-11-16-9-10-18-19(14-16)25-15-24-18/h2-4,6-7,9-10,14,20,23H,5,8,12,15H2,1H3/t20-,21-,22-/m0/s1
SMILES: C1CC[C@]2(CCN(C[C@H]2C1)C(=O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-])O
InChI: InChI=1S/C18H22N2O4/c21-17(9-6-14-4-7-16(8-5-14)20(23)24)19-12-11-18(22)10-2-1-3-15(18)13-19/h4-9,15,22H,1-3,10-13H2/b9-6+/t15-,18-/m1/s1
SMILES: CC1=CN(C(=O)N=C1N=C2CCCN2C)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)OC)C[P+](=O)[O-])OC
InChI: InChI=1S/C37H41N4O7P/c1-25-22-41(36(42)39-34(25)38-32-16-11-21-40(32)2)35-33(46-4)30(24-49(43)44)31(48-35)23-47-37(26-12-7-5-8-13-26,27-14-9-6-10-15-27)28-17-19-29(45-3)20-18-28/h5-10,12-15,17-20,22,30-31,33,35H,11,16,21,23-24H2,1-4H3/t30-,31-,33-,35-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@H]4O)C)O
InChI: InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16+,17+,18-,19-/m0/s1
SMILES: CCCCCCCC[C@@H]1[C@@H]([C@H]([C@@H]([C@H](N1CCCCCCCC)CO)O)O)O
InChI: InChI=1S/C22H45NO4/c1-3-5-7-9-11-13-15-18-20(25)22(27)21(26)19(17-24)23(18)16-14-12-10-8-6-4-2/h18-22,24-27H,3-17H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1
SMILES: CC1=C(C[C@@H]([C@@H](C1)C(=O)N2CCC3=CC=CC=C3C2)C(=O)O)C
InChI: InChI=1S/C19H23NO3/c1-12-9-16(17(19(22)23)10-13(12)2)18(21)20-8-7-14-5-3-4-6-15(14)11-20/h3-6,16-17H,7-11H2,1-2H3,(H,22,23)/t16-,17+/m1/s1
SMILES: C[C@H]1[C@@H](C2CCN1CC2)NC(=O)N3C=C(C=N3)C4=CC=CC=C4F
InChI: InChI=1S/C18H21FN4O/c1-12-17(13-6-8-22(12)9-7-13)21-18(24)23-11-14(10-20-23)15-4-2-3-5-16(15)19/h2-5,10-13,17H,6-9H2,1H3,(H,21,24)/t12-,17-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@]2(C1)O[C@H]([C@H](O2)CO[Si](C)(C)C(C)(C)C)C[C@@H](C=O)NC(=O)OC(C)(C)C)C(C)C
InChI: InChI=1S/C27H51NO6Si/c1-18(2)21-13-12-19(3)15-27(21)32-22(14-20(16-29)28-24(30)34-25(4,5)6)23(33-27)17-31-35(10,11)26(7,8)9/h16,18-23H,12-15,17H2,1-11H3,(H,28,30)/t19-,20+,21+,22+,23-,27+/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC(=O)NCC(F)(F)F)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChI: InChI=1S/C16H18F3N3O6/c1-8(22-12(24)9-4-2-3-5-10(9)13(22)25)14(26)28-6-11(23)21-15(27)20-7-16(17,18)19/h2-3,8-10H,4-7H2,1H3,(H2,20,21,23,27)/t8-,9-,10-/m0/s1
SMILES: CCC[C@H]1[C@H](OC(=O)C1=C)C[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H](C4=C)O)C)O)C
InChI: InChI=1S/C31H46O4/c1-7-9-24-20(4)30(34)35-28(24)16-18(2)25-13-14-26-22(10-8-15-31(25,26)6)11-12-23-17-27(32)21(5)29(33)19(23)3/h11-12,18,21,24-29,32-33H,3-4,7-10,13-17H2,1-2,5-6H3/b22-11+,23-12-/t18-,21+,24-,25-,26+,27-,28-,29-,31-/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2OC(=O)C3=CC=CC=C3)N4C=CC(=O)NC4=O)CO[P+](=O)[O-]
InChI: InChI=1S/C23H19N2O10P/c26-17-11-12-25(23(29)24-17)20-19(35-22(28)15-9-5-2-6-10-15)18(16(33-20)13-32-36(30)31)34-21(27)14-7-3-1-4-8-14/h1-12,16,18-20H,13H2,(H,24,26,29)/t16-,18-,19-,20-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H]1C(=O)N3C(=CC(=N3)C)C)C=C2
InChI: InChI=1S/C16H20N2O3/c1-4-21-16(20)14-12-6-5-11(8-12)13(14)15(19)18-10(3)7-9(2)17-18/h5-7,11-14H,4,8H2,1-3H3/t11-,12+,13-,14-/m1/s1
SMILES: C[C@@H]1[C@]23C[C@@H]([C@@]14[C@@]5([C@@H]2[C@@H](CC5)[NH2+]C=C3)C6=CC=CC=C6N4)C(=O)OC
InChI: InChI=1S/C21H24N2O2/c1-12-19-9-10-22-16-7-8-20(17(16)19)13-5-3-4-6-15(13)23-21(12,20)14(11-19)18(24)25-2/h3-6,9-10,12,14,16-17,22-23H,7-8,11H2,1-2H3/p+1/t12-,14-,16-,17-,19+,20-,21-/m1/s1
SMILES: COC1=CC=C(C=C1)NC(=O)[C@H]2[C@H](NC(=O)NC2=C)C3=C(C=CC=C3F)F
InChI: InChI=1S/C19H17F2N3O3/c1-10-15(18(25)23-11-6-8-12(27-2)9-7-11)17(24-19(26)22-10)16-13(20)4-3-5-14(16)21/h3-9,15,17H,1H2,2H3,(H,23,25)(H2,22,24,26)/t15-,17+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCOCC[Si](C)(C)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C34H46O7Si/c1-35-34-33(40-24-29-18-12-7-13-19-29)32(39-23-28-16-10-6-11-17-28)31(38-22-27-14-8-5-9-15-27)30(41-34)25-37-26-36-20-21-42(2,3)4/h5-19,30-34H,20-26H2,1-4H3/t30-,31-,32+,33-,34+/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O
InChI: InChI=1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14-,16-,17+,18-,19-,21-,22-,24-,25+,26-,27+,28+,29+,30+/m1/s1
SMILES: CC1([C@@H]2CC[C@]1([C@H](C2)O)CS(=O)(=O)N[C@@H]3CCCC[C@H]3NS(=O)(=O)C[C@]45CC[C@H](C4(C)C)C[C@H]5O)C
InChI: InChI=1S/C26H46N2O6S2/c1-23(2)17-9-11-25(23,21(29)13-17)15-35(31,32)27-19-7-5-6-8-20(19)28-36(33,34)16-26-12-10-18(14-22(26)30)24(26,3)4/h17-22,27-30H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22-,25-,26+/m1/s1
SMILES: C[C@@H]([C@@H](C1=CC=CC=C1)O)C(=O)N2C(=O)OC[C@]34[C@]2([C@H]5[C@@H](CO3)OC(O5)(C)C)OC(O4)(C)C
InChI: InChI=1S/C23H29NO9/c1-13(16(25)14-9-7-6-8-10-14)18(26)24-19(27)28-12-22-23(24,33-21(4,5)32-22)17-15(11-29-22)30-20(2,3)31-17/h6-10,13,15-17,25H,11-12H2,1-5H3/t13-,15+,16-,17+,22-,23-/m0/s1
SMILES: C[C@H]1C[C@H]1C(=O)O[C@@H](C)C(=O)NC2=CC(=CC=C2)Cl
InChI: InChI=1S/C14H16ClNO3/c1-8-6-12(8)14(18)19-9(2)13(17)16-11-5-3-4-10(15)7-11/h3-5,7-9,12H,6H2,1-2H3,(H,16,17)/t8-,9-,12+/m0/s1
SMILES: CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O)C
InChI: InChI=1S/C40H65NO15/c1-11-30(45)54-29-20-31(46)50-23(3)15-13-12-14-16-28(44)22(2)19-27(17-18-42)36(37(29)49-10)56-39-34(47)33(41(8)9)35(24(4)52-39)55-32-21-40(7,48)38(25(5)51-32)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/b13-12+,16-14+/t22-,23-,24-,25+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@@H]([C@H](O5)C)OC)CC6=CC=C(C=C6)Cl
InChI: InChI=1S/C34H46ClNO6/c1-20(2)28-12-24-13-32(18-37)27-11-6-21(3)26(27)14-33(24,34(28,32)31(38)39)19-41-30-17-36(16-29(40-5)22(4)42-30)15-23-7-9-25(35)10-8-23/h7-10,12,18,20-22,24,26-27,29-30H,6,11,13-17,19H2,1-5H3,(H,38,39)/t21-,22-,24?,26-,27-,29+,30-,32+,33?,34+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C4=C(C=CC(=C4)C(=O)N)N[C@@H]3C5=CC=CC=C5
InChI: InChI=1S/C21H22N2O/c22-21(24)15-8-9-17-16(11-15)18-13-6-7-14(10-13)19(18)20(23-17)12-4-2-1-3-5-12/h1-5,8-9,11,13-14,18-20,23H,6-7,10H2,(H2,22,24)/t13-,14+,18-,19-,20+/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NCCN(C)C)N=C(S3)NC(=O)C4CCC4)(C)CO)O
InChI: InChI=1S/C25H40N4O4S/c1-24-9-8-19(31)25(2,14-30)18(24)13-17-21(16(24)12-20(32)26-10-11-29(3)4)27-23(34-17)28-22(33)15-6-5-7-15/h15-16,18-19,30-31H,5-14H2,1-4H3,(H,26,32)(H,27,28,33)/t16-,18+,19-,24+,25+/m1/s1
SMILES: C1CC[C@@]2([C@@H](C1)N=NN2C3=CC=C(C=C3)[N+](=O)[O-])N4CCOCC4
InChI: InChI=1S/C16H21N5O3/c22-21(23)14-6-4-13(5-7-14)20-16(19-9-11-24-12-10-19)8-2-1-3-15(16)17-18-20/h4-7,15H,1-3,8-12H2/t15-,16-/m1/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4F)O
InChI: InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
SMILES: COC1=CC=C(C=C1)C[C@@]2([C@@H]3[C@@H](CC4=C3C=C(N4CC5=C(SC=C5)Br)C(=O)N6CCCC6)CN2C(=O)C7=CC=CC=C7)C(=O)OC
InChI: InChI=1S/C36H36BrN3O5S/c1-44-27-12-10-23(11-13-27)20-36(35(43)45-2)31-26(22-40(36)33(41)24-8-4-3-5-9-24)18-29-28(31)19-30(34(42)38-15-6-7-16-38)39(29)21-25-14-17-46-32(25)37/h3-5,8-14,17,19,26,31H,6-7,15-16,18,20-22H2,1-2H3/t26-,31+,36+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)S(=O)(=O)C)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)CC6=C(C=CC=C6Cl)F)C
InChI: InChI=1S/C41H55ClFNO5S/c1-26-8-7-18-40(4)34(17-19-41(40,47)25-44(50(5,48)49)24-28-13-14-29-22-35(28)39(29,2)3)31-16-12-27(20-30(45)15-11-26)21-32(31)38(46)23-33-36(42)9-6-10-37(33)43/h6,8-10,12,16,21,28-30,34-35,45,47H,7,11,13-15,17-20,22-25H2,1-5H3/t28-,29-,30-,34-,35-,40-,41+/m0/s1
SMILES: CCOC1=NC2=C(C=CC=C2C(=C1)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCC[C@@H](CC(=O)N4C3)NC(=O)OCCF)C(=O)O)C
InChI: InChI=1S/C33H41FN4O8/c1-3-44-27-17-26(24-12-8-9-20(2)29(24)36-27)46-23-16-25-30(40)37-33(31(41)42)18-21(33)10-6-4-5-7-11-22(15-28(39)38(25)19-23)35-32(43)45-14-13-34/h6,8-10,12,17,21-23,25H,3-5,7,11,13-16,18-19H2,1-2H3,(H,35,43)(H,37,40)(H,41,42)/b10-6-/t21-,22+,23-,25+,33-/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]5CCCN5C(=O)C(F)(F)F)CN(CC6=CC=CC=C6)CC7=CC=CC=C7
InChI: InChI=1S/C47H48F3N3O5/c1-32-42(30-52(28-33-11-4-2-5-12-33)29-34-13-6-3-7-14-34)57-45(58-43(32)37-22-20-35(31-54)21-23-37)40-18-9-17-39(26-40)38-16-8-15-36(25-38)27-51-44(55)41-19-10-24-53(41)46(56)47(48,49)50/h2-9,11-18,20-23,25-26,32,41-43,45,54H,10,19,24,27-31H2,1H3,(H,51,55)/t32-,41-,42+,43+,45+/m0/s1
SMILES: C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
InChI: InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1
SMILES: CC(=O)OC[C@H]1[C@@H]([C@@]([C@@H]([C@@H](O1)OC)OC)(C#N)C(=O)N)OC(=O)C
InChI: InChI=1S/C14H20N2O8/c1-7(17)22-5-9-10(23-8(2)18)14(6-15,13(16)19)11(20-3)12(21-4)24-9/h9-12H,5H2,1-4H3,(H2,16,19)/t9-,10-,11+,12+,14+/m0/s1
SMILES: CCC1=CC2=C(S1)N=CN(C2=O)/N=C\C3=CC=C(O3)[C@@H]4C[C@@H]4C
InChI: InChI=1S/C17H17N3O2S/c1-3-12-7-14-16(23-12)18-9-20(17(14)21)19-8-11-4-5-15(22-11)13-6-10(13)2/h4-5,7-10,13H,3,6H2,1-2H3/b19-8-/t10-,13+/m0/s1
SMILES: C=C1CN2[C@@H]([C@H]1CC3=CC=CC=C3)[C@H](C2=O)OC4=CC=CC=C4
InChI: InChI=1S/C20H19NO2/c1-14-13-21-18(17(14)12-15-8-4-2-5-9-15)19(20(21)22)23-16-10-6-3-7-11-16/h2-11,17-19H,1,12-13H2/t17-,18-,19+/m0/s1
SMILES: CCOC(=O)C1=CC=CC=C1N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]3C2=O)C4=C(C)C
InChI: InChI=1S/C21H21NO4/c1-4-26-21(25)12-7-5-6-8-15(12)22-19(23)17-13-9-10-14(16(13)11(2)3)18(17)20(22)24/h5-10,13-14,17-18H,4H2,1-3H3/t13-,14+,17-,18+
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2CC3=C(C=C2)C(NC3=O)(C4=CC=CC=C4)O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H26N2O9/c1-13(27)32-12-19-20(33-14(2)28)21(34-15(3)29)23(35-19)26-10-9-18-17(11-26)22(30)25-24(18,31)16-7-5-4-6-8-16/h4-10,19-21,23,31H,11-12H2,1-3H3,(H,25,30)/t19-,20-,21-,23-,24?/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)NNC(=O)C2=CC=CC=C2)C(=O)O
InChI: InChI=1S/C15H18N2O4/c18-13(10-6-2-1-3-7-10)16-17-14(19)11-8-4-5-9-12(11)15(20)21/h1-3,6-7,11-12H,4-5,8-9H2,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m1/s1
SMILES: C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=O)C[C@](C3)(C)C(CO)O)(C)C
InChI: InChI=1S/C20H30O4/c1-18(2)6-5-7-20(4)15(18)8-13(22)12-9-19(3,16(24)11-21)10-14(23)17(12)20/h15-16,21,24H,5-11H2,1-4H3/t15-,16?,19+,20-/m0/s1
SMILES: CC1=C[C@@H]([C@H](O[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O)CO[Si](C(C)C)(C(C)C)C(C)C)O
InChI: InChI=1S/C24H50O5Si2/c1-16(2)31(17(3)4,18(5)6)28-15-22-20(25)13-19(7)23(29-22)21(26)14-27-30(11,12)24(8,9)10/h13,16-18,20-23,25-26H,14-15H2,1-12H3/t20-,21+,22+,23+/m0/s1
SMILES: CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@H]([C@H](O2)COC(=O)C)Br)OC(=O)C
InChI: InChI=1S/C15H18BrN3O7/c1-7(20)17-11-4-5-19(15(23)18-11)14-13(25-9(3)22)12(16)10(26-14)6-24-8(2)21/h4-5,10,12-14H,6H2,1-3H3,(H,17,18,20,23)/t10-,12+,13-,14-/m1/s1
SMILES: CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2C3=CC=CO3)(C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C20H20N2O5/c1-3-22-17(23)14-15(18(22)24)20(19(25)26-2,12-8-5-4-6-9-12)21-16(14)13-10-7-11-27-13/h4-11,14-16,21H,3H2,1-2H3/p+1/t14-,15+,16+,20-/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NCCCCCCNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C(=O)[O-]
InChI: InChI=1S/C22H36N2O6/c25-19(15-9-3-5-11-17(15)21(27)28)23-13-7-1-2-8-14-24-20(26)16-10-4-6-12-18(16)22(29)30/h15-18H,1-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2/t15-,16-,17+,18+/m1/s1
SMILES: CC[NH+](CC)CC.CC[NH+](CC)CC.C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=S)([O-])[S-])O
InChI: InChI=1S/C9H13N2O6PS2.2C6H15N/c12-5-3-8(11-2-1-7(13)10-9(11)14)17-6(5)4-16-18(15,19)20;2*1-4-7(5-2)6-3/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,19,20);2*4-6H2,1-3H3/t5-,6+,8+;;/m0../s1
SMILES: CCN(CC)C(=O)[C@@H]1[C@H](ON=C1C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H22N2O2/c1-3-22(4-2)20(23)17-18(15-11-7-5-8-12-15)21-24-19(17)16-13-9-6-10-14-16/h5-14,17,19H,3-4H2,1-2H3/t17-,19+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@H]([C@H]([C@@H]([C@@H](O6)COC(=O)C)O)O)O)O)O)O)O)O
InChI: InChI=1S/C36H44O20/c1-13-25(40)28(43)31(46)34(51-13)50-12-23-27(42)30(45)33(56-35-32(47)29(44)26(41)22(54-35)11-49-14(2)37)36(55-23)52-17-8-18(38)24-19(39)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-36,38,40-47H,11-12H2,1-3H3/t13-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32+,33-,34+,35+,36-/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CN3CCC(=CC3)C4=CC=CC=C4
InChI: InChI=1S/C21H27N3O2/c1-16-7-5-6-12-21(16)19(25)24(20(26)22-21)15-23-13-10-18(11-14-23)17-8-3-2-4-9-17/h2-4,8-10,16H,5-7,11-15H2,1H3,(H,22,26)/t16-,21+/m0/s1
SMILES: CCOC(=O)C1=NN[C@@]2([C@H]1C(=O)N(C2=O)C3=C(C(=CC=C3)Cl)C)C4=CC=C(C=C4)C
InChI: InChI=1S/C22H20ClN3O4/c1-4-30-20(28)18-17-19(27)26(16-7-5-6-15(23)13(16)3)21(29)22(17,25-24-18)14-10-8-12(2)9-11-14/h5-11,17,25H,4H2,1-3H3/t17-,22-/m1/s1
SMILES: CC1=CC(=CC=C1)N2[C@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H17ClN2O3S/c1-12-3-2-4-15(9-12)21-17-11-25(23,24)10-16(17)20(18(21)22)14-7-5-13(19)6-8-14/h2-9,16-17H,10-11H2,1H3/t16-,17+/m1/s1
SMILES: CC1=CC=C(C=C1)N[C@@H]2C=C(S[C@@H]([C@H]2[N+](=O)[O-])C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H22N2O2S/c1-17-12-14-20(15-13-17)25-21-16-22(18-8-4-2-5-9-18)29-24(23(21)26(27)28)19-10-6-3-7-11-19/h2-16,21,23-25H,1H3/t21-,23+,24-/m1/s1
SMILES: CCCCC[C@H]1[C@H]2[C@@H]([C@H]3N1[C@@H](N(C3=O)C)C(C)(C)C)C(=O)N(C2=O)C4=CC=CC=C4
InChI: InChI=1S/C24H33N3O3/c1-6-7-9-14-16-17-18(19-22(30)25(5)23(27(16)19)24(2,3)4)21(29)26(20(17)28)15-12-10-8-11-13-15/h8,10-13,16-19,23H,6-7,9,14H2,1-5H3/t16-,17-,18-,19+,23+/m0/s1
SMILES: CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(=O)OC5O)C)O)(C)C)C
InChI: InChI=1S/C28H36O7/c1-14(29)34-22-13-19-26(4)10-9-20(30)25(2,3)18(26)12-21(31)28(19,6)17-8-7-16(27(17,22)5)15-11-23(32)35-24(15)33/h8-11,16,18-19,21-22,24,31,33H,7,12-13H2,1-6H3/t16-,18-,19+,21+,22-,24?,26-,27-,28-/m0/s1
SMILES: CC(=O)[C@@H]1[C@@H](NC(=O)N[C@@]1(C(F)(F)F)O)C2=CN=CC=C2
InChI: InChI=1S/C12H12F3N3O3/c1-6(19)8-9(7-3-2-4-16-5-7)17-10(20)18-11(8,21)12(13,14)15/h2-5,8-9,21H,1H3,(H2,17,18,20)/t8-,9+,11-/m1/s1
SMILES: C1CCC(C1)O/N=C(/C2=CSC(=N2)N)\C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)SC5=CC=CC=C5I)C(=O)O
InChI: InChI=1S/C23H22IN5O5S3/c24-12-7-3-4-8-14(12)37-15-10-35-21-17(20(31)29(21)18(15)22(32)33)27-19(30)16(13-9-36-23(25)26-13)28-34-11-5-1-2-6-11/h3-4,7-9,11,17,21H,1-2,5-6,10H2,(H2,25,26)(H,27,30)(H,32,33)/b28-16-/t17-,21-/m1/s1
SMILES: CC(=CCN1C2=C(N=C1N3CC[C@@H]4[C@H]3CNC4)N(C(=O)N(C2=O)CC(=O)C5=CC=CC=C5)C)C.Cl
InChI: InChI=1S/C25H30N6O3.ClH/c1-16(2)9-11-30-21-22(27-24(30)29-12-10-18-13-26-14-19(18)29)28(3)25(34)31(23(21)33)15-20(32)17-7-5-4-6-8-17;/h4-9,18-19,26H,10-15H2,1-3H3;1H/t18-,19+;/m0./s1
SMILES: CCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=N\NC(=O)[C@H]3[C@H]4[C@@]3(CCCC4)C
InChI: InChI=1S/C23H26N2O4/c1-3-28-22(27)16-9-7-15(8-10-16)19-12-11-17(29-19)14-24-25-21(26)20-18-6-4-5-13-23(18,20)2/h7-12,14,18,20H,3-6,13H2,1-2H3,(H,25,26)/b24-14-/t18-,20+,23-/m0/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F)O)C#N
InChI: InChI=1S/C10H13FN3O14P3/c11-6-5(3-25-30(21,22)28-31(23,24)27-29(18,19)20)26-9(7(6)15)14-2-4(1-12)8(16)13-10(14)17/h2,5-7,9,15H,3H2,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m0/s1
SMILES: C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
InChI: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
SMILES: CC[C@]1(CC(=C2[C@@]3([C@H]1N(CC3)CC(=C)Br)C4=CC=CC=C4N2)C(=O)OC)[Se]C5=CC=CC=C5
InChI: InChI=1S/C27H29BrN2O2Se/c1-4-26(33-19-10-6-5-7-11-19)16-20(24(31)32-3)23-27(21-12-8-9-13-22(21)29-23)14-15-30(25(26)27)17-18(2)28/h5-13,25,29H,2,4,14-17H2,1,3H3/t25-,26+,27-/m0/s1
SMILES: CC1(C[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CC3=CC=CC=C3)C
InChI: InChI=1S/C23H32N4O5/c1-23(2)13-16-18(26-17(28)12-14-8-4-3-5-9-14)21(30)27(16)19(23)20(29)25-15(22(31)32)10-6-7-11-24/h3-5,8-9,15-16,18-19H,6-7,10-13,24H2,1-2H3,(H,25,29)(H,26,28)(H,31,32)/t15-,16+,18-,19-/m0/s1
SMILES: CCCCCCCCCCCCNC(=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(CC6=CC=C(C=C6)F)C(=O)OCCC=C)OCC=C
InChI: InChI=1S/C59H80FN3O9/c1-4-7-9-10-11-12-13-14-15-21-34-61-57(66)71-48-32-33-53-51(40-48)55-49(27-20-23-36-65)46(26-19-22-35-64)39-50-52(62-70-43-45-24-17-16-18-25-45)41-54(59(72-53,56(50)55)69-37-6-3)63(58(67)68-38-8-5-2)42-44-28-30-47(60)31-29-44/h5-6,16-18,24-25,28-33,39-40,46,49,54-56,64-65H,2-4,7-15,19-23,26-27,34-38,41-43H2,1H3,(H,61,66)/t46-,49+,54-,55+,56+,59+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NCCC1=CC=C(C=C1)Cl)N2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C21H25ClN2O5/c1-13(24-19(26)16-4-2-3-5-17(16)20(24)27)21(28)29-12-18(25)23-11-10-14-6-8-15(22)9-7-14/h6-9,13,16-17H,2-5,10-12H2,1H3,(H,23,25)/t13-,16-,17-/m0/s1
SMILES: C[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CCOC)[C@@]3([NH2+]1)C4=CC=CC=C4NC3=O
InChI: InChI=1S/C17H19N3O4/c1-9-12-13(15(22)20(14(12)21)7-8-24-2)17(19-9)10-5-3-4-6-11(10)18-16(17)23/h3-6,9,12-13,19H,7-8H2,1-2H3,(H,18,23)/p+1/t9-,12+,13-,17-/m0/s1
SMILES: C[C@@H]1C([C@]([C@@H]2CCCC[C@@]2(O1)O)(C#N)C(=O)N)(C#N)C#N
InChI: InChI=1S/C14H16N4O3/c1-9-12(6-15,7-16)13(8-17,11(18)19)10-4-2-3-5-14(10,20)21-9/h9-10,20H,2-5H2,1H3,(H2,18,19)/t9-,10+,13+,14+/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]2([C@@H]([C@H]([C@@H](O2)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@@H](C[C@H](O3)C)NC)OC(=O)C)C)C)C)C)O)(C)OC
InChI: InChI=1S/C32H58N2O9/c1-13-24-32(9,38-12)27(36)21(6)34(11)16-17(2)15-31(8)28(19(4)25(43-31)20(5)29(37)41-24)42-30-26(40-22(7)35)23(33-10)14-18(3)39-30/h17-21,23-28,30,33,36H,13-16H2,1-12H3/t17-,18-,19+,20-,21-,23-,24-,25-,26-,27-,28-,30+,31-,32-/m1/s1
SMILES: C1CCC(CC1)CNC2=N[C@H]3[C@H]([C@@H](C[C@@H]([C@H]3S2)C(=O)N)O)O
InChI: InChI=1S/C15H25N3O3S/c16-14(21)9-6-10(19)12(20)11-13(9)22-15(18-11)17-7-8-4-2-1-3-5-8/h8-13,19-20H,1-7H2,(H2,16,21)(H,17,18)/t9-,10+,11-,12-,13+/m0/s1
SMILES: CCOC(=O)C(=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)[C@@H]4C[C@H]4[Si](C)(C)C
InChI: InChI=1S/C29H33O3PSi/c1-5-32-29(31)28(27(30)25-21-26(25)34(2,3)4)33(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25-26H,5,21H2,1-4H3/t25-,26-/m1/s1