EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC=CC=C2C
InChI: InChI=1S/C19H27NO4/c1-13-8-4-6-10-16(13)20-19(22)15(3)24-18(21)12-23-17-11-7-5-9-14(17)2/h5,7,9,11,13,15-16H,4,6,8,10,12H2,1-3H3,(H,20,22)/t13-,15-,16-/m1/s1
SMILES: C[C@]12CC/C(=C/C3=CC=CC=C3)/C[C@]1(CC[C@@H]2/C=N/OCCN(C)C)O
InChI: InChI=1S/C22H32N2O2/c1-21-11-9-19(15-18-7-5-4-6-8-18)16-22(21,25)12-10-20(21)17-23-26-14-13-24(2)3/h4-8,15,17,20,25H,9-14,16H2,1-3H3/b19-15-,23-17+/t20-,21-,22+/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)NC(=O)C4=NC5=CC=CC=C5N=C4)CSC6=NN=NN6C
InChI: InChI=1S/C30H29N7O4S/c1-18-26(17-42-30-34-35-36-37(30)2)40-29(41-27(18)20-12-10-19(16-38)11-13-20)21-6-5-7-22(14-21)32-28(39)25-15-31-23-8-3-4-9-24(23)33-25/h3-15,18,26-27,29,38H,16-17H2,1-2H3,(H,32,39)/t18-,26+,27+,29+/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=NC(=NO3)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C18H19ClN4O3/c1-11-5-2-3-8-18(11)16(24)23(17(25)21-18)10-14-20-15(22-26-14)12-6-4-7-13(19)9-12/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H,21,25)/t11-,18-/m0/s1
SMILES: CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)C[C@@]34CC[C@@H](C3(C)C)C[C@@H]4NC(=O)[C@H](CCS(=O)(=O)C)NC5CCS(=O)(=O)CC5
InChI: InChI=1S/C31H50N4O7S3/c1-23-7-5-6-8-27(23)34-14-16-35(17-15-34)45(41,42)22-31-13-9-24(30(31,2)3)21-28(31)33-29(36)26(12-18-43(4,37)38)32-25-10-19-44(39,40)20-11-25/h5-8,24-26,28,32H,9-22H2,1-4H3,(H,33,36)/t24-,26+,28+,31-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O
InChI: InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22?,23-,25-/m0/s1
SMILES: C[C@H]1CC(=O)[C@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC2=CC3=CC=CC=C3N=C2Cl
InChI: InChI=1S/C19H19ClN2O5/c1-11-6-17(23)14(15(11)9-22(25)26)8-18(24)27-10-13-7-12-4-2-3-5-16(12)21-19(13)20/h2-5,7,11,14-15H,6,8-10H2,1H3/t11-,14-,15+/m0/s1
SMILES: CC(C)[C@@H]1[C@@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)NC5=CC(=C(C=C5)Cl)Cl
InChI: InChI=1S/C26H23Cl2NO/c1-14(2)22-23-16-7-3-5-9-18(16)24(19-10-6-4-8-17(19)23)25(22)26(30)29-15-11-12-20(27)21(28)13-15/h3-14,22-25H,1-2H3,(H,29,30)/t22-,23?,24?,25-/m0/s1
SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)CC=C
InChI: InChI=1S/C27H37NO5Si/c1-6-13-22-24(28-19(2)29)26(31)25(30)23(33-22)18-32-34(27(3,4)5,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h6-12,14-17,22-26,30-31H,1,13,18H2,2-5H3,(H,28,29)/t22-,23-,24+,25+,26-/m1/s1
SMILES: CN1[C@@H]2C3(CCN([C@H]3[C@@H](N2C(=O)OC)CSC(=O)OCC(Cl)(Cl)Cl)O)C4=CC=CC=C41
InChI: InChI=1S/C19H22Cl3N3O5S/c1-23-12-6-4-3-5-11(12)18-7-8-24(28)14(18)13(25(15(18)23)16(26)29-2)9-31-17(27)30-10-19(20,21)22/h3-6,13-15,28H,7-10H2,1-2H3/t13-,14-,15-,18?/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)NC(=O)C2=CC=CC=C2Br)NC(=O)C3=CC=CC=C3Br
InChI: InChI=1S/C20H20Br2N2O2/c21-15-9-3-1-7-13(15)19(25)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22/h1-4,7-10,17-18H,5-6,11-12H2,(H,23,25)(H,24,26)/t17-,18-/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NCCC3=CC=CC=C3
InChI: InChI=1S/C18H20N2O3/c21-16(19-11-10-13-6-2-1-3-7-13)12-20-17(22)14-8-4-5-9-15(14)18(20)23/h1-7,14-15H,8-12H2,(H,19,21)/t14-,15-/m1/s1
SMILES: CCC1=C2C(=CC=C1)[C@@]3([C@H]4[C@@H]([C@H](N3)[C@@H](C)O)C(=O)N(C4=O)CCOC)C(=O)N2
InChI: InChI=1S/C20H25N3O5/c1-4-11-6-5-7-12-16(11)21-19(27)20(12)14-13(15(22-20)10(2)24)17(25)23(18(14)26)8-9-28-3/h5-7,10,13-15,22,24H,4,8-9H2,1-3H3,(H,21,27)/t10-,13+,14+,15-,20-/m1/s1
SMILES: CCOC(=O)[C@@]1([C@@H]2[C@H]1[C@@]([C@H](C2)O)(C(=O)OCC)O)F
InChI: InChI=1S/C12H17FO6/c1-3-18-9(15)11(13)6-5-7(14)12(17,8(6)11)10(16)19-4-2/h6-8,14,17H,3-5H2,1-2H3/t6-,7-,8+,11-,12-/m0/s1
SMILES: C1C[C@@H]2[C@H](CC=C[C@@H](O2)COC(=O)C3=CC=CC=C3)OC1
InChI: InChI=1S/C17H20O4/c18-17(13-6-2-1-3-7-13)20-12-14-8-4-9-15-16(21-14)10-5-11-19-15/h1-4,6-8,14-16H,5,9-12H2/t14-,15+,16-/m1/s1
SMILES: C[C@H]1COC(O[C@@H]1C[C@@H]2C[C@@H](C[C@]3(O2)C[C@H](C[C@@H](O3)CO)O)OC)C4=CC=C(C=C4)OC
InChI: InChI=1S/C24H36O8/c1-15-14-29-23(16-4-6-18(27-2)7-5-16)30-22(15)10-19-9-20(28-3)12-24(31-19)11-17(26)8-21(13-25)32-24/h4-7,15,17,19-23,25-26H,8-14H2,1-3H3/t15-,17-,19-,20-,21+,22+,23?,24-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)[C@@H](C)[NH+]2CC[NH+](CC2)CC(=O)NC3=CC=CC(=C3C)C
InChI: InChI=1S/C25H40N4O2/c1-17-8-6-10-22(19(17)3)26-24(30)16-28-12-14-29(15-13-28)21(5)25(31)27-23-11-7-9-18(2)20(23)4/h6,8,10,18,20-21,23H,7,9,11-16H2,1-5H3,(H,26,30)(H,27,31)/p+2/t18-,20-,21+,23-/m0/s1
SMILES: C[C@@H](C(=O)O[C@H](C)C(=O)NC1=C(C=C(C=C1)F)F)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H22F2N2O5/c1-10(24-18(26)13-5-3-4-6-14(13)19(24)27)20(28)29-11(2)17(25)23-16-8-7-12(21)9-15(16)22/h7-11,13-14H,3-6H2,1-2H3,(H,23,25)/t10-,11+,13-,14+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CC[C@H](C4)O
InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3/t12-,14-,15-,16+,17+,18+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@@H]1[C@H]([C@@]2([C@@H](CCN2C1=O)C(=O)OC)O[Si](C)(C)C)O[Si](CC)(CC)CC
InChI: InChI=1S/C24H49NO6Si3/c1-11-33(12-2,13-3)29-20-21(30-34(14-4,15-5)16-6)24(31-32(8,9)10)19(23(27)28-7)17-18-25(24)22(20)26/h19-21H,11-18H2,1-10H3/t19-,20+,21+,24+/m0/s1
SMILES: C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C
InChI: InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1
SMILES: C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C
InChI: InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1
SMILES: CC(C)[C@H]1[C@H]2CC=C[C@@H]2C3=C(N1)C(=CC(=C3[N+](=O)[O-])Cl)O
InChI: InChI=1S/C15H17ClN2O3/c1-7(2)13-9-5-3-4-8(9)12-14(17-13)11(19)6-10(16)15(12)18(20)21/h3-4,6-9,13,17,19H,5H2,1-2H3/t8-,9-,13-/m0/s1
SMILES: CCCCCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OC(=O)C3=CC=CC(=C3)C=CC(=O)N(C)C)C(=O)N4CCC[C@@H]4C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCCCC
InChI: InChI=1S/C44H65N3O10/c1-8-10-12-23-44(24-13-11-9-2)55-36-28-32(27-35(39(36)57-44)54-42(53)31-17-14-16-30(26-31)19-21-37(49)46(6)7)41(52)47-25-15-18-34(47)40(51)45-33(29-48)20-22-38(50)56-43(3,4)5/h14,16-17,19,21,26,28,33-36,39,48H,8-13,15,18,20,22-25,27,29H2,1-7H3,(H,45,51)/t33-,34+,35+,36+,39-/m0/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)O
InChI: InChI=1S/C36H25BrN2O7/c1-45-29-14-18(8-13-26(29)40)30-20-11-12-21-31(22(20)15-23-32(30)27(41)16-24(37)33(23)42)36(44)39(35(21)43)19-9-6-17(7-10-19)34-38-25-4-2-3-5-28(25)46-34/h2-11,13-14,16,21-22,30-31,40H,12,15H2,1H3/t21-,22+,30-,31-/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCCC3=CN(C(=O)NC3=O)[C@H]4[C@@H]([C@@H]([C@H](O4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)O)O
InChI: InChI=1S/C48H52N2O9Si/c1-47(2,3)60(39-17-11-7-12-18-39,40-19-13-8-14-20-40)58-30-29-33-31-50(46(54)49-44(33)53)45-43(52)42(51)41(59-45)32-57-48(34-15-9-6-10-16-34,35-21-25-37(55-4)26-22-35)36-23-27-38(56-5)28-24-36/h6-28,31,41-43,45,51-52H,29-30,32H2,1-5H3,(H,49,53,54)/t41-,42-,43-,45-/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC(=O)NCCC(C)C)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O
InChI: InChI=1S/C19H27N3O6/c1-11(2)8-9-20-19(27)21-15(23)10-28-18(26)12(3)22-16(24)13-6-4-5-7-14(13)17(22)25/h4-5,11-14H,6-10H2,1-3H3,(H2,20,21,23,27)/t12-,13-,14+/m0/s1
SMILES: C1C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H]3[C@@H](C[C@H]1N2C3=O)CNOC(=O)CN4CCN(CCN(CCN(CC4)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCCN=C(N)N.[Na+].[Gd+3]
InChI: InChI=1S/C38H61N13O15.Gd.Na/c39-38(40)41-5-1-2-24-34(62)42-17-27(52)44-25(15-28(53)54)35(63)46-33-22(14-23-3-4-26(36(64)45-24)51(23)37(33)65)16-43-66-32(61)21-50-12-10-48(19-30(57)58)8-6-47(18-29(55)56)7-9-49(11-13-50)20-31(59)60;;/h22-26,33,43H,1-21H2,(H,42,62)(H,44,52)(H,45,64)(H,46,63)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,39,40,41);;/q;+3;+1/p-4/t22-,23-,24-,25-,26-,33+;;/m0../s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)O)O
InChI: InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11-,12+,13?,14-/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]([C@@H](CC3=CC4=C(C=C23)OCO4)/C=N/OCC=C)C(=O)OC
InChI: InChI=1S/C26H29NO8/c1-6-7-35-27-13-17-8-15-9-19-20(34-14-33-19)12-18(15)23(24(17)26(28)32-5)16-10-21(29-2)25(31-4)22(11-16)30-3/h6,9-13,17,23-24H,1,7-8,14H2,2-5H3/b27-13+/t17-,23+,24+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@]45N(CCO5)C)C)O
InChI: InChI=1S/C22H37NO2/c1-20-9-6-16(24)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-22(21)23(3)12-13-25-22/h15-19,24H,4-14H2,1-3H3/t15-,16-,17+,18-,19+,20-,21-,22-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]2[C@@H](O1)OC(O2)(C)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H22O9/c1-7(16)19-6-10-11(20-8(2)17)12(21-9(3)18)13-14(22-10)24-15(4,5)23-13/h10-14H,6H2,1-5H3/t10-,11-,12+,13+,14+/m1/s1
SMILES: CC1=CC[C@@H]([C@H]([C@H]1C[C@@H]2[C@@](O2)(C)CO)C(OC)OC)C(C)C
InChI: InChI=1S/C18H32O4/c1-11(2)13-8-7-12(3)14(16(13)17(20-5)21-6)9-15-18(4,10-19)22-15/h7,11,13-17,19H,8-10H2,1-6H3/t13-,14+,15-,16-,18-/m1/s1
SMILES: CC(=O)NCCSC1=C(N2[C@H](C1)[C@H](C2=O)N(C)C(=O)OC)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C21H24N4O8S/c1-12(26)22-8-9-34-16-10-15-17(23(2)21(29)32-3)19(27)24(15)18(16)20(28)33-11-13-4-6-14(7-5-13)25(30)31/h4-7,15,17H,8-11H2,1-3H3,(H,22,26)/t15-,17-/m1/s1
SMILES: C=C1[C@H]([C@@H](NC(=O)N1)C2=CC(=CC=C2)Cl)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C18H15ClN2O2/c1-11-15(17(22)12-6-3-2-4-7-12)16(21-18(23)20-11)13-8-5-9-14(19)10-13/h2-10,15-16H,1H2,(H2,20,21,23)/t15-,16+/m1/s1
SMILES: CCCC[C@H](C)[C@@H]([C@@H](C)[C@@H]([C@@H](C)C/C(=C\[C@H](C)[C@H]([C@@H](C)/C=C\[C@H](CC1[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)O)/C)O)OC(=O)N
InChI: InChI=1S/C33H59NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h13-15,19-31,35-38H,10-12,16-17H2,1-9H3,(H2,34,40)/b14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27?,28-,29+,30-,31-/m0/s1
SMILES: CC1=CC=CC=C1C(=O)[C@H]2[C@@H](OC(O2)(C)C)CCCC3=CC=CC=C3
InChI: InChI=1S/C22H26O3/c1-16-10-7-8-14-18(16)20(23)21-19(24-22(2,3)25-21)15-9-13-17-11-5-4-6-12-17/h4-8,10-12,14,19,21H,9,13,15H2,1-3H3/t19-,21+/m0/s1
SMILES: C[C@@H]([C@@H]1C(=O)N2[C@H](C[C@@]3([C@H]2NC4=C3C=C(C=C4)O)O)C(=O)N[C@@H](C(=O)O[C@H](C(=O)N5[C@H](C[C@H](CN5)O)C(=O)N[C@H](C(=O)N1)CC(C)C)C(C)C)C(C)C)O
InChI: InChI=1S/C36H53N7O11/c1-15(2)10-23-29(47)41-27(18(7)44)32(50)42-25(13-36(53)21-11-19(45)8-9-22(21)39-35(36)42)31(49)40-26(16(3)4)34(52)54-28(17(5)6)33(51)43-24(30(48)38-23)12-20(46)14-37-43/h8-9,11,15-18,20,23-28,35,37,39,44-46,53H,10,12-14H2,1-7H3,(H,38,48)(H,40,49)(H,41,47)/t18-,20+,23-,24+,25+,26+,27+,28-,35-,36+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CCCCCCCCC)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
InChI: InChI=1S/C33H65NO11/c1-3-5-7-9-11-12-13-15-17-19-27(39)34(20-18-16-14-10-8-6-4-2)21-24(37)28(40)32(25(38)22-35)45-33-31(43)30(42)29(41)26(23-36)44-33/h24-26,28-33,35-38,40-43H,3-23H2,1-2H3/t24-,25+,26+,28+,29-,30-,31+,32+,33-/m0/s1
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)N
InChI: InChI=1S/C34H58N14O12/c1-14(2)24(36)32(59)47-19(9-16-11-40-13-42-16)30(57)46-20(10-23(52)48-33-25(43-15(3)50)27(54)26(53)21(12-49)60-33)31(58)45-18(5-4-8-41-34(38)39)29(56)44-17(28(37)55)6-7-22(35)51/h11,13-14,17-21,24-27,33,49,53-54H,4-10,12,36H2,1-3H3,(H2,35,51)(H2,37,55)(H,40,42)(H,43,50)(H,44,56)(H,45,58)(H,46,57)(H,47,59)(H,48,52)(H4,38,39,41)/t17-,18-,19-,20-,21+,24-,25+,26+,27+,33+/m0/s1
SMILES: CCOC(=O)[C@H]1CC[NH+](C[C@@H]1C2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C21H25NO2/c1-2-24-21(23)19-13-14-22(15-17-9-5-3-6-10-17)16-20(19)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/p+1/t19-,20+/m0/s1
SMILES: CC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)[C@H]2CN([C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)C
InChI: InChI=1S/C25H33N3O7/c1-12(11-34-25-23(32)22(31)21(30)19(10-29)35-25)27-24(33)14-6-16-15-4-3-5-17-20(15)13(8-26-17)7-18(16)28(2)9-14/h3-6,8,12,14,18-19,21-23,25-26,29-32H,7,9-11H2,1-2H3,(H,27,33)/t12?,14-,18-,19-,21+,22+,23-,25-/m1/s1
SMILES: CC(=NOC(=O)C1=C(C=CC=C1Cl)Cl)[C@H]2C[C@H]2C3=CC=C(C=C3)F
InChI: InChI=1S/C18H14Cl2FNO2/c1-10(13-9-14(13)11-5-7-12(21)8-6-11)22-24-18(23)17-15(19)3-2-4-16(17)20/h2-8,13-14H,9H2,1H3/t13-,14+/m1/s1
SMILES: C[C@@H]1C(O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@@]3(C2)[C@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O)O
InChI: InChI=1S/C20H26O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-12,15,21-22,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,12?,15+,17+,18-,19-,20-/m1/s1
SMILES: CC1=CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC(=CC=C3)OC(=O)C=C
InChI: InChI=1S/C18H17NO4/c1-3-16(20)23-13-6-4-5-12(10-13)19-17(21)14-8-7-11(2)9-15(14)18(19)22/h3-7,10,14-15H,1,8-9H2,2H3/t14-,15-/m1/s1
SMILES: CC1(O[C@@H]([C@@H](O1)[C@@H](C2=CC=CC=C2)N(CC3=CC=CC=C3)O)C=C)C
InChI: InChI=1S/C21H25NO3/c1-4-18-20(25-21(2,3)24-18)19(17-13-9-6-10-14-17)22(23)15-16-11-7-5-8-12-16/h4-14,18-20,23H,1,15H2,2-3H3/t18-,19-,20-/m1/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)[C@@]23CC[C@@](C2(C)C)(C(=O)[C@@H]3Br)C
InChI: InChI=1S/C18H21BrClNO2/c1-10-11(20)6-5-7-12(10)21-15(23)18-9-8-17(4,16(18,2)3)14(22)13(18)19/h5-7,13H,8-9H2,1-4H3,(H,21,23)/t13-,17+,18-/m0/s1
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H]([C@@H](CCO2)CN3CCC[C@@](C3)(C)C(=O)O)C4=CC=C(C=C4)F
InChI: InChI=1S/C29H32F7NO4/c1-17(20-12-21(28(31,32)33)14-22(13-20)29(34,35)36)41-25-24(18-4-6-23(30)7-5-18)19(8-11-40-25)15-37-10-3-9-27(2,16-37)26(38)39/h4-7,12-14,17,19,24-25H,3,8-11,15-16H2,1-2H3,(H,38,39)/t17-,19+,24-,25-,27-/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCN3C(=O)C4=CC=CC=C4N=N3
InChI: InChI=1S/C19H21N5O5/c1-12-6-4-5-9-19(12)17(27)23(18(28)20-19)10-15(25)29-11-24-16(26)13-7-2-3-8-14(13)21-22-24/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,20,28)/t12-,19-/m1/s1
SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C16H16N2O5/c1-8-6-11(18(22)23)4-5-12(8)17-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,17,19)(H,20,21)/p-1/t9-,10+,13+,14+/m1/s1
SMILES: C[C@@]1(C(=O)O[C@@H]([C@@H](N1C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=C(C=C5)CC(=O)OC(C)(C)C
InChI: InChI=1S/C38H39NO6/c1-37(2,3)45-32(40)24-27-20-22-28(23-21-27)25-38(4)35(41)44-34(31-18-12-7-13-19-31)33(30-16-10-6-11-17-30)39(38)36(42)43-26-29-14-8-5-9-15-29/h5-23,33-34H,24-26H2,1-4H3/t33-,34+,38-/m0/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CCC=C(CC[C@@H](CC3=CC(=C2C=C3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5)O)C)C)O)C(=O)O[C@H]6C[C@H](CC[C@@H]6C(C)C)C
InChI: InChI=1S/C49H65NO5/c1-7-28-50(47(53)55-45-29-35(5)16-23-41(45)33(2)3)32-49(54)27-25-44-42-24-17-36(30-40(51)22-15-34(4)12-11-26-48(44,49)6)31-43(42)46(52)39-20-18-38(19-21-39)37-13-9-8-10-14-37/h8-10,12-14,17-21,24,31,33,35,40-41,44-45,51,54H,7,11,15-16,22-23,25-30,32H2,1-6H3/t35-,40-,41+,44-,45-,48-,49+/m0/s1
SMILES: COC1=CC(=C(C=C1C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)[N+](=O)[O-])N
InChI: InChI=1S/C18H26N4O4/c1-26-17-10-14(19)16(22(24)25)9-13(17)18(23)20-11-12-5-4-8-21-7-3-2-6-15(12)21/h9-10,12,15H,2-8,11,19H2,1H3,(H,20,23)/t12-,15+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@H]([C@](CO3)(CO)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
InChI: InChI=1S/C36H46O20/c1-16-26(44)27(45)28(46)33(52-16)55-30-29(54-25(43)8-5-18-3-6-20(39)22(41)11-18)24(13-50-17(2)38)53-34(49-10-9-19-4-7-21(40)23(42)12-19)31(30)56-35-32(47)36(48,14-37)15-51-35/h3-8,11-12,16,24,26-35,37,39-42,44-48H,9-10,13-15H2,1-2H3/b8-5+/t16-,24+,26-,27+,28+,29+,30-,31+,32+,33-,34+,35-,36+/m0/s1
SMILES: CC(C)C1=CC(=O)C(=CC=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C16H22O7/c1-8(2)9-4-3-5-11(10(18)6-9)22-16-15(21)14(20)13(19)12(7-17)23-16/h3-6,8,12-17,19-21H,7H2,1-2H3/t12-,13-,14+,15-,16?/m1/s1
SMILES: C1CCOC(C1)ON=C2C[C@@H]([C@@]3([C@@H]4C2=C[C@@H]([C@H]([C@@H]4C5=C(O3)C=CC(=C5)O)CCCCO)CCCCO)O)N6C(=CN=N6)CCCCl
InChI: InChI=1S/C34H47ClN4O7/c35-14-7-9-23-21-36-38-39(23)30-20-28(37-46-31-11-3-6-17-44-31)26-18-22(8-1-4-15-40)25(10-2-5-16-41)32-27-19-24(42)12-13-29(27)45-34(30,43)33(26)32/h12-13,18-19,21-22,25,30-33,40-43H,1-11,14-17,20H2/t22-,25+,30-,31?,32+,33+,34+/m0/s1
SMILES: COC(=O)[C@]12CO[C@@H]3[C@@H]1[C@]4(CO[C@]([C@H]4CC3=O)(C(=O)OC)OCC5=CC=CC=C5)[C@@H]6C[C@H]2O[C@@H](O6)C7=CC=CC=C7
InChI: InChI=1S/C31H32O10/c1-35-27(33)30-16-37-24-20(32)13-21-29(25(24)30,22-14-23(30)41-26(40-22)19-11-7-4-8-12-19)17-39-31(21,28(34)36-2)38-15-18-9-5-3-6-10-18/h3-12,21-26H,13-17H2,1-2H3/t21-,22-,23+,24-,25+,26+,29-,30-,31+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O[Si](C)(C)C(C)(C)C)N=[N+]=[N-])Cl)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H40ClN3O5Si2/c1-13(25)27-16-14(12-26-30(8,9)19(2,3)4)28-18(21)15(23-24-22)17(16)29-31(10,11)20(5,6)7/h14-18H,12H2,1-11H3/t14-,15-,16-,17-,18+/m1/s1
SMILES: C1=CC=C(C=C1)C[C@H]2[C@@H](OC(=O)N2)C[C@H](CC3=CC=C(C=C3)C4=CC=CC=N4)C(=O)O
InChI: InChI=1S/C25H24N2O4/c28-24(29)20(14-18-9-11-19(12-10-18)21-8-4-5-13-26-21)16-23-22(27-25(30)31-23)15-17-6-2-1-3-7-17/h1-13,20,22-23H,14-16H2,(H,27,30)(H,28,29)/t20-,22-,23-/m0/s1
SMILES: CCO[C@H](CBr)O[C@H]1C=CO[C@H]2[C@H]1O[C@@H](OC2)C3=CC=CC=C3
InChI: InChI=1S/C17H21BrO5/c1-2-19-15(10-18)22-13-8-9-20-14-11-21-17(23-16(13)14)12-6-4-3-5-7-12/h3-9,13-17H,2,10-11H2,1H3/t13-,14+,15-,16-,17+/m0/s1
SMILES: CC(C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](O1)OC(O3)(C)C)OC(O2)(C)C
InChI: InChI=1S/C17H27NO8/c1-7(2)8(14(20)21)18-13(19)11-9-10(24-16(3,4)23-9)12-15(22-11)26-17(5,6)25-12/h7-12,15H,1-6H3,(H,18,19)(H,20,21)/p-1/t8-,9-,10-,11-,12+,15-/m0/s1
SMILES: COC1=C(C=C(C=C1)/C=N\NC(=O)[C@H]2[C@H](CNC2=O)C3=CC=CC=C3)Br
InChI: InChI=1S/C19H18BrN3O3/c1-26-16-8-7-12(9-15(16)20)10-22-23-19(25)17-14(11-21-18(17)24)13-5-3-2-4-6-13/h2-10,14,17H,11H2,1H3,(H,21,24)(H,23,25)/b22-10-/t14-,17+/m1/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=NNN=C4C=C3)CC5=CC6=NNN=C6C=C5)CC7=CC=CC=C7)O)O
InChI: InChI=1S/C33H32N8O3/c42-31-29(17-21-7-3-1-4-8-21)40(19-23-11-13-25-27(15-23)36-38-34-25)33(44)41(20-24-12-14-26-28(16-24)37-39-35-26)30(32(31)43)18-22-9-5-2-6-10-22/h1-16,29-32,42-43H,17-20H2,(H,34,36,38)(H,35,37,39)/t29-,30-,31+,32+/m1/s1
SMILES: CCCCCC[C@H]1[C@@H](OC1=O)C[C@@H](C/C=C\C/C=C\CCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChI: InChI=1S/C29H49NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h12-13,15-16,22-27H,5-11,14,17-21H2,1-4H3,(H,30,31)/b13-12-,16-15-/t24-,25+,26+,27+/m1/s1
SMILES: C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)NCCN)N
InChI: InChI=1S/C24H49N7O10/c25-4-3-14(33)22(37)31-13-7-12(30-6-5-26)20(40-23-11(28)2-1-10(8-27)38-23)19(36)21(13)41-24-18(35)16(29)17(34)15(9-32)39-24/h10-21,23-24,30,32-36H,1-9,25-29H2,(H,31,37)/t10-,11+,12-,13+,14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m0/s1
SMILES: C1[C@@H]2[C@@H](CS1(=O)=O)SC(=N2)NC3=CC=C(C=C3)C(=O)NCCC4=CC=CO4
InChI: InChI=1S/C18H19N3O4S2/c22-17(19-8-7-14-2-1-9-25-14)12-3-5-13(6-4-12)20-18-21-15-10-27(23,24)11-16(15)26-18/h1-6,9,15-16H,7-8,10-11H2,(H,19,22)(H,20,21)/t15-,16-/m1/s1
SMILES: CCOC(=O)C1=C(N[C@@]23[C@H]4C[C@@](O2)(C(=O)N3[C@@H]1C5=CC=CC=C45)C(=O)OC)C
InChI: InChI=1S/C20H20N2O6/c1-4-27-16(23)14-10(2)21-20-13-9-19(28-20,18(25)26-3)17(24)22(20)15(14)12-8-6-5-7-11(12)13/h5-8,13,15,21H,4,9H2,1-3H3/t13-,15+,19+,20+/m0/s1
SMILES: CCOC(=O)C[C@H]1CC[C@@H](CN1C[C@H]2[C@@H]([C@H](C[C@@H]2OS(=O)(=O)C3=CC=CC=C3)COCC4=CC=CC=C4)C)C
InChI: InChI=1S/C31H43NO6S/c1-4-37-31(33)18-27-16-15-23(2)19-32(27)20-29-24(3)26(22-36-21-25-11-7-5-8-12-25)17-30(29)38-39(34,35)28-13-9-6-10-14-28/h5-14,23-24,26-27,29-30H,4,15-22H2,1-3H3/t23-,24+,26+,27+,29-,30-/m0/s1
SMILES: CCCCCCCCCCCCN[C@H]1C[C@H]([C@H]([C@H]([C@@H]1O)O)O)C
InChI: InChI=1S/C19H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-20-16-14-15(2)17(21)19(23)18(16)22/h15-23H,3-14H2,1-2H3/t15-,16+,17-,18-,19-/m1/s1
SMILES: CCOC(=O)CC(C1[C@@H]([C@H]([C@H](O1)N2C(=O)NC(=O)C(=N2)C)OC(=O)C)OC)NC3=CC=CO3
InChI: InChI=1S/C20H26N4O9/c1-5-30-14(26)9-12(21-13-7-6-8-31-13)15-16(29-4)17(32-11(3)25)19(33-15)24-20(28)22-18(27)10(2)23-24/h6-8,12,15-17,19,21H,5,9H2,1-4H3,(H,22,27,28)/t12?,15?,16-,17+,19-/m0/s1
SMILES: C[C@H](/C=C/[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h8-10,13,17,21-25,28-31H,2,6-7,11-12,14-16H2,1,3-5H3/b13-8+,19-9+,20-10-/t17-,21-,22-,23+,24+,25+,27-/m1/s1
SMILES: C1[C@@H]([C@H](N1CC2=CC=CC=C2)C(C#N)O)OCC3=CC=CC=C3
InChI: InChI=1S/C19H20N2O2/c20-11-17(22)19-18(23-14-16-9-5-2-6-10-16)13-21(19)12-15-7-3-1-4-8-15/h1-10,17-19,22H,12-14H2/t17?,18-,19+/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@@H]6C(=CCN7N6C(=O)N(C7=O)CCC8=NC9=CC(=C(C=C9N(C8=O)C)OC)OC)[C@@H]([C@@]5(C4=O)C)C1=COC2=C(C1)C=C(C=C2)O)C
InChI: InChI=1S/C48H43ClN8O9S/c1-23-29-17-26(49)7-10-39(29)67-42(23)33-20-40(53(4)51-33)56-43(59)30-18-34-28(41(48(30,2)45(56)61)25-15-24-16-27(58)8-9-36(24)66-22-25)11-14-55-46(62)54(47(63)57(34)55)13-12-31-44(60)52(3)35-21-38(65-6)37(64-5)19-32(35)50-31/h7-11,16-17,19-22,30,34,41,58H,12-15,18H2,1-6H3/t30-,34+,41-,48+/m0/s1
SMILES: COC1=CC=CC(=C1)N2C(=O)[C@@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)CO
InChI: InChI=1S/C26H21NO4/c1-31-16-8-6-7-15(13-16)27-24(29)22-21-17-9-2-4-11-19(17)26(14-28,23(22)25(27)30)20-12-5-3-10-18(20)21/h2-13,21-23,28H,14H2,1H3/t21?,22-,23+,26?/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=C(C=C5)SC)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)C6=CC=C(C=C6)C#N
InChI: InChI=1S/C48H59N3O9S/c1-4-26-57-48-44(51(22-27-56-28-25-54)47(55)34-14-12-33(32-49)13-15-34)31-42(50-58-5-2)40-29-35(10-6-8-23-52)39(11-7-9-24-53)45(46(40)48)41-30-37(18-21-43(41)60-48)59-36-16-19-38(61-3)20-17-36/h4,12-21,29-30,35,39,44-46,52-54H,1,5-11,22-28,31H2,2-3H3/t35-,39+,44-,45+,46+,48+/m0/s1
SMILES: C[C@H]1[C@H]([C@@H]1C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4[C@H]([C@H]4C(=O)NCC5=CC=CC=C5)C)O)O)C(=O)NCC6=CC=CC=C6
InChI: InChI=1S/C44H50N4O6/c1-27-35(41(51)45-25-31-19-11-5-12-20-31)37(27)43(53)47-33(23-29-15-7-3-8-16-29)39(49)40(50)34(24-30-17-9-4-10-18-30)48-44(54)38-28(2)36(38)42(52)46-26-32-21-13-6-14-22-32/h3-22,27-28,33-40,49-50H,23-26H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t27-,28-,33-,34-,35+,36+,37+,38+,39+,40+/m0/s1
SMILES: CC[C@@H]1CN2CC(=O)N3C4=CC=CC=C4C5=C3[C@@H]2C[C@@H]1[C@@H]5C(=O)OC
InChI: InChI=1S/C20H22N2O3/c1-3-11-9-21-10-16(23)22-14-7-5-4-6-12(14)17-18(20(24)25-2)13(11)8-15(21)19(17)22/h4-7,11,13,15,18H,3,8-10H2,1-2H3/t11-,13+,15+,18+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H33N3O3S/c1-16-8-7-11-20(17(16)2)22-21(25)18(3)23-12-14-24(15-13-23)28(26,27)19-9-5-4-6-10-19/h4-6,9-10,16-18,20H,7-8,11-15H2,1-3H3,(H,22,25)/p+1/t16-,17+,18+,20-/m0/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)CCOS(=O)(=O)C)C
InChI: InChI=1S/C18H30O7S/c1-11-5-6-14-12(2)15(8-10-21-26(4,19)20)22-16-18(14)13(11)7-9-17(3,23-16)24-25-18/h11-16H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17+,18-/m1/s1
SMILES: C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/I)/C)C
InChI: InChI=1S/C23H37IO6/c1-13-8-7-9-23(6)18(30-23)10-16(14(2)12-24)29-19(26)11-17(25)22(4,5)21(28)15(3)20(13)27/h12-13,15-18,20,25,27H,7-11H2,1-6H3/b14-12+/t13-,15+,16-,17-,18-,20-,23+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)Br)C)C
InChI: InChI=1S/C27H45Br/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1
SMILES: CN1C(=O)[C@@H]2[C@@H]3CNC(=O)[C@]([C@@H]2C1=O)(N3)CC4=CC=CC=C4
InChI: InChI=1S/C16H17N3O3/c1-19-13(20)11-10-8-17-15(22)16(18-10,12(11)14(19)21)7-9-5-3-2-4-6-9/h2-6,10-12,18H,7-8H2,1H3,(H,17,22)/t10-,11+,12-,16-/m0/s1