EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CO[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CC#N)OCC2=CC=CC=C2)I)OCC3=CC=CC=C3
InChI: InChI=1S/C22H24INO4/c1-25-22-21(27-15-17-10-6-3-7-11-17)19(23)20(18(28-22)12-13-24)26-14-16-8-4-2-5-9-16/h2-11,18-22H,12,14-15H2,1H3/t18-,19-,20-,21+,22+/m1/s1
SMILES: CC(C)C1=C(C(=C2C(=C1)C(=O)[C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O
InChI: InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17,21,23H,5-7H2,1-4H3/t16-,17+,20+/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC(=O)NCC6=CC=CC=C6)CCCCO)CCCCO)N(CC7=CC=CC8=CC=CC=C87)C(=O)OC9=CC=C(C=C9)[N+](=O)[O-]
InChI: InChI=1S/C60H62N4O11/c1-2-34-71-60-55(63(39-45-23-15-22-43-20-9-10-24-49(43)45)59(68)74-47-28-26-46(27-29-47)64(69)70)37-53(62-72-40-42-18-7-4-8-19-42)51-35-44(21-11-13-32-65)50(25-12-14-33-66)56(57(51)60)52-36-48(30-31-54(52)75-60)73-58(67)61-38-41-16-5-3-6-17-41/h2-10,15-20,22-24,26-31,35-36,44,50,55-57,65-66H,1,11-14,21,25,32-34,37-40H2,(H,61,67)/t44-,50+,55-,56+,57+,60+/m0/s1
SMILES: C[C@@H](CO)NC(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
InChI: InChI=1S/C19H25N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-5,8,11,13,15,17,20,23H,6-7,9-10H2,1-2H3,(H,21,24)/t11-,13+,15+,17+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H](O1)[C@@H](O[C@@H]3[C@@H]2OC(O3)(C)C)C(=O)OC4=CC=C(C=C4)[N+](=O)[O-])C
InChI: InChI=1S/C18H21NO9/c1-17(2)25-11-12(26-17)14-16(28-18(3,4)27-14)24-13(11)15(20)23-10-7-5-9(6-8-10)19(21)22/h5-8,11-14,16H,1-4H3/t11-,12-,13-,14-,16+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)O
InChI: InChI=1S/C15H15NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h3-5,8,11-12H,1-2,6-7H2,(H,19,20)/t11-,12+
SMILES: C1CCC(CC1)NC(=O)[C@H]2[C@@]34C=C[C@@H](O3)[C@@H]([C@H]4C(=O)N2CC5=CC=CS5)C(=O)N
InChI: InChI=1S/C21H25N3O4S/c22-18(25)15-14-8-9-21(28-14)16(15)20(27)24(11-13-7-4-10-29-13)17(21)19(26)23-12-5-2-1-3-6-12/h4,7-10,12,14-17H,1-3,5-6,11H2,(H2,22,25)(H,23,26)/t14-,15+,16+,17+,21+/m1/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(C4CCCC4)C(=O)CCC5CCCC5)C(=O)NCCO)CO
InChI: InChI=1S/C30H42N2O7/c1-38-24-15-19(17-34)14-21-26-22(30(37)31-12-13-33)16-23(27(36)29(26)39-28(21)24)32(20-8-4-5-9-20)25(35)11-10-18-6-2-3-7-18/h14-16,18,20,23,26-27,29,33-34,36H,2-13,17H2,1H3,(H,31,37)/t23-,26+,27+,29+/m1/s1
SMILES: CC(=O)OC[C@@]1(CC23CC[C@@H]4[C@](CCC[C@]4([C@@H]2CC[C@@H]1C3)C)(C)C=O)O
InChI: InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3/t16-,17-,18+,19+,20-,21?,22-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI: InChI=1S/C39H47N5O6S/c1-28-20-22-31(23-21-28)51(47,48)43-37-24-34(39(46)41-33-17-9-11-19-36(33)50-27-30-14-6-3-7-15-30)44(42-37)25-38(45)40-32-16-8-10-18-35(32)49-26-29-12-4-2-5-13-29/h2-7,12-15,20-24,32-33,35-36H,8-11,16-19,25-27H2,1H3,(H,40,45)(H,41,46)(H,42,43)/t32-,33-,35-,36-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](N2C1=NC(=C2)CC(=O)OC)CO)O)O
InChI: InChI=1S/C13H19N3O6/c1-6(18)14-10-12(21)11(20)8(5-17)16-4-7(15-13(10)16)3-9(19)22-2/h4,8,10-12,17,20-21H,3,5H2,1-2H3,(H,14,18)/t8-,10-,11-,12-/m1/s1
SMILES: C1=CC=C2C(=C1)C(=C3C4=C(C=CN3)C=CN=C24)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI: InChI=1S/C21H18N2O7/c24-15-16(25)19(20(27)28)30-21(17(15)26)29-18-11-4-2-1-3-10(11)13-12-9(5-7-22-13)6-8-23-14(12)18/h1-8,15-17,19,21,23-26H,(H,27,28)/t15-,16-,17+,19-,21+/m0/s1
SMILES: C[C@@]1([C@@H](C[C@H]2C(=CC3=C(C2(C)C)C=CC=C3NC(=O)OCC=C)C1=O)Cl)C=C
InChI: InChI=1S/C23H26ClNO3/c1-6-11-28-21(27)25-18-10-8-9-16-14(18)12-15-17(22(16,3)4)13-19(24)23(5,7-2)20(15)26/h6-10,12,17,19H,1-2,11,13H2,3-5H3,(H,25,27)/t17-,19+,23-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)[C@H]2CCC[C@H](C2=O)CS[C@H]3CCN(C3)C(=O)OCC=C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C26H44N2O5SSi/c1-8-14-32-25(31)28-13-12-19(15-28)34-16-18-10-9-11-20(23(18)29)22-21(24(30)27-22)17(2)33-35(6,7)26(3,4)5/h8,17-22H,1,9-16H2,2-7H3,(H,27,30)/t17-,18+,19+,20-,21-,22-/m1/s1
SMILES: CC1=CC(=O)OC2=C1C=CC3=C2C[C@H]([C@H](S3)OC(=O)C45CC[C@@](C4(C)C)(C(=O)O5)C)OC(=O)[C@@]67CC[C@@](C6(C)C)(C(=O)O7)C
InChI: InChI=1S/C33H36O10S/c1-16-14-21(34)40-22-17(16)8-9-20-18(22)15-19(39-26(37)32-12-10-30(6,24(35)42-32)28(32,2)3)23(44-20)41-27(38)33-13-11-31(7,25(36)43-33)29(33,4)5/h8-9,14,19,23H,10-13,15H2,1-7H3/t19-,23+,30-,31-,32+,33?/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=CC(=C5)OC(F)(F)F)O)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)Cl
InChI: InChI=1S/C35H24Cl2F3N3O7/c1-42-31(47)33(36)15-22-19(27(34(33,37)32(42)48)21-14-18(10-13-24(21)44)50-35(38,39)40)11-12-20-26(22)30(46)43(29(20)45)17-8-6-16(7-9-17)28-41-23-4-2-3-5-25(23)49-28/h2-11,13-14,20,22,26-27,44H,12,15H2,1H3/t20-,22+,26-,27+,33+,34-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CO/N=C\C2=C(C=CC(=C2)OC)OC
InChI: InChI=1S/C18H26N2O4/c1-13-6-4-5-7-16(13)20-18(21)12-24-19-11-14-10-15(22-2)8-9-17(14)23-3/h8-11,13,16H,4-7,12H2,1-3H3,(H,20,21)/b19-11-/t13-,16-/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]4(=O)OOP(=O)(NP(=O)(O4)O)O)O)O)N
InChI: InChI=1S/C10H15N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-31(23)27-26-29(19,20)15-30(21,22)28-31/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H3,15,19,20,21,22)/t4-,6-,7-,10-,31-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)N(C3=CC=CC=C3S2)CCNC)O
InChI: InChI=1S/C19H22N2O2S/c1-13-7-9-14(10-8-13)18-17(22)19(23)21(12-11-20-2)15-5-3-4-6-16(15)24-18/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18+/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2C(=O)CSC3=C(C=C(C(=N3)N)C#N)C#N
InChI: InChI=1S/C18H21N5OS/c19-9-13-8-14(10-20)18(22-17(13)21)25-11-16(24)23-7-3-5-12-4-1-2-6-15(12)23/h8,12,15H,1-7,11H2,(H2,21,22)/t12-,15+/m1/s1
SMILES: COC(=O)[C@]12C[C@@H]([C@H]1C3=C(C=CC4=CC=CC=C43)OC2=O)C5=CC=CC=C5
InChI: InChI=1S/C23H18O4/c1-26-21(24)23-13-17(14-7-3-2-4-8-14)20(23)19-16-10-6-5-9-15(16)11-12-18(19)27-22(23)25/h2-12,17,20H,13H2,1H3/t17-,20+,23+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](NC(=O)N[C@]1(C(F)(F)F)O)C2=CC=C(O2)[N+](=O)[O-]
InChI: InChI=1S/C12H12F3N3O7/c1-2-24-9(19)7-8(5-3-4-6(25-5)18(22)23)16-10(20)17-11(7,21)12(13,14)15/h3-4,7-8,21H,2H2,1H3,(H2,16,17,20)/t7-,8+,11+/m1/s1
SMILES: CCCOC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C[C@@H]4CCCO4)O2
InChI: InChI=1S/C17H23NO5/c1-2-7-22-16(20)13-12-5-6-17(23-12)10-18(15(19)14(13)17)9-11-4-3-8-21-11/h5-6,11-14H,2-4,7-10H2,1H3/t11-,12+,13+,14-,17+/m0/s1
SMILES: CC1=CC(=NN1C)C(=O)N[C@H]2CCN3[C@@H]2C(=O)NC4=C(C3=O)C=C(C=C4)C5=CC=CC=C5F
InChI: InChI=1S/C24H22FN5O3/c1-13-11-20(28-29(13)2)22(31)27-19-9-10-30-21(19)23(32)26-18-8-7-14(12-16(18)24(30)33)15-5-3-4-6-17(15)25/h3-8,11-12,19,21H,9-10H2,1-2H3,(H,26,32)(H,27,31)/t19-,21-/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H]3N2[C@@H](N=C3C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C22H18N2/c1-4-10-16(11-5-1)19-21-20(17-12-6-2-7-13-17)24(21)22(23-19)18-14-8-3-9-15-18/h1-15,20-22H/t20-,21-,22-,24?/m1/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(CC[C@@H](C4)OC(=O)C)C)C
InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23-,24-,25+,26-,27+,28-,29+/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N3C(=O)[C@@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5
InChI: InChI=1S/C23H20N2O3/c1-13-2-8-17(9-3-13)24-21(26)14-6-10-18(11-7-14)25-22(27)19-15-4-5-16(12-15)20(19)23(25)28/h2-11,15-16,19-20H,12H2,1H3,(H,24,26)/t15-,16+,19+,20-
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C17H16N2O5/c20-15(18-10-5-6-13-14(7-10)24-9-23-13)8-19-16(21)11-3-1-2-4-12(11)17(19)22/h1-2,5-7,11-12H,3-4,8-9H2,(H,18,20)/t11-,12+
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)CI)OC(=O)CCl)N=[N+]=[N-]
InChI: InChI=1S/C14H25ClIN3O4Si/c1-14(2,3)24(4,5)23-12-6-9(18-19-17)13(10(8-16)21-12)22-11(20)7-15/h9-10,12-13H,6-8H2,1-5H3/t9-,10+,12-,13-/m0/s1
SMILES: C[C@@]1(CC(=O)[C@@H]([C@@H]([C@@H]1C(=O)OC)C2=CC3=C(C=C2)OCO3)C(=O)OC)O
InChI: InChI=1S/C18H20O8/c1-18(22)7-10(19)14(16(20)23-2)13(15(18)17(21)24-3)9-4-5-11-12(6-9)26-8-25-11/h4-6,13-15,22H,7-8H2,1-3H3/t13-,14-,15+,18-/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@H](CC(C1=CC[C@H]2[C@](O1)(CC[C@H]3[C@H](O2)CC[C@]([C@H](O3)CCCOCOC)(C)OCOC)C)OCOCC4=CC=CC=C4)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C46H82O11Si2/c1-13-59(14-2,15-3)57-37(32-53-58(11,12)44(4,5)6)30-41(51-35-50-31-36-20-17-16-18-21-36)40-23-24-43-46(8,56-40)28-26-39-38(55-43)25-27-45(7,52-34-48-10)42(54-39)22-19-29-49-33-47-9/h16-18,20-21,23,37-39,41-43H,13-15,19,22,24-35H2,1-12H3/t37-,38+,39-,41?,42+,43-,45-,46+/m0/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)O)O
InChI: InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]([C@H]([C@@H]2[C@@H]3[C@H]([C@@H](O2)O[Si](C)(C)C(C)(C)C)OC(O3)(C)C)NC(=O)OCC4=CC=CC=C4)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C34H59NO9Si2/c1-31(2,3)45(11,12)43-25(23-21-38-33(7,8)40-23)24(35-30(36)37-20-22-18-16-15-17-19-22)26-27-28(42-34(9,10)41-27)29(39-26)44-46(13,14)32(4,5)6/h15-19,23-29H,20-21H2,1-14H3,(H,35,36)/t23-,24-,25+,26-,27-,28-,29+/m1/s1
SMILES: CC1(N([C@H](CO1)/C=C/C[C@@H]2[C@H]([C@@H]([C@H](N2C(=O)OCC3=CC=CC=C3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C47H56N2O8/c1-46(2,3)57-45(51)49-39(33-56-47(49,4)5)27-18-28-40-42(53-30-36-21-12-7-13-22-36)43(54-31-37-23-14-8-15-24-37)41(34-52-29-35-19-10-6-11-20-35)48(40)44(50)55-32-38-25-16-9-17-26-38/h6-27,39-43H,28-34H2,1-5H3/b27-18+/t39-,40+,41+,42+,43+/m0/s1
SMILES: C[C@@]12CCC(C[C@H]1C(=O)CC[C@H]2OS(=O)(=O)C)(OC)OC
InChI: InChI=1S/C14H24O6S/c1-13-7-8-14(18-2,19-3)9-10(13)11(15)5-6-12(13)20-21(4,16)17/h10,12H,5-9H2,1-4H3/t10-,12+,13+/m0/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)N[C@@H](CC5=CC=CC=C5)C(=O)OC)CN6CCN(CC6)C7=NC=CC=N7
InChI: InChI=1S/C45H50N6O6/c1-31-40(29-50-21-23-51(24-22-50)44-46-19-8-20-47-44)56-43(57-41(31)35-17-15-33(30-52)16-18-35)38-14-7-13-37(27-38)36-12-6-11-34(25-36)28-48-45(54)49-39(42(53)55-2)26-32-9-4-3-5-10-32/h3-20,25,27,31,39-41,43,52H,21-24,26,28-30H2,1-2H3,(H2,48,49,54)/t31-,39+,40+,41+,43+/m1/s1
SMILES: C[C@@H]1C[C@]([C@@H](C[P@]1(=[Se])C2=CC=CC=C2)C)(C#C)OC(=O)C
InChI: InChI=1S/C17H21O2PSe/c1-5-17(19-15(4)18)11-14(3)20(21,12-13(17)2)16-9-7-6-8-10-16/h1,6-10,13-14H,11-12H2,2-4H3/t13-,14-,17+,20-/m1/s1
SMILES: C/C=C/C1=C(C(=CO1)CO)C(=O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
InChI: InChI=1S/C15H20O8/c1-3-4-9-10(8(5-16)6-21-9)14(20)23-15-13(19)12(18)11(17)7(2)22-15/h3-4,6-7,11-13,15-19H,5H2,1-2H3/b4-3+/t7-,11-,12+,13+,15-/m0/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)NC(=O)[C@H]2CCN(C[C@@H]2O)C3=C(C=CC=N3)Cl
InChI: InChI=1S/C21H26ClN3O2/c1-21(2,3)14-6-8-15(9-7-14)24-20(27)16-10-12-25(13-18(16)26)19-17(22)5-4-11-23-19/h4-9,11,16,18,26H,10,12-13H2,1-3H3,(H,24,27)/t16-,18-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@H](N[C@@H]([C@@H](C1C2=CC=C(C=C2)F)C(=O)OCC)C)C
InChI: InChI=1S/C19H26FNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-12,15-17,21H,5-6H2,1-4H3/t11-,12-,15+,16+/m1/s1
SMILES: CCC(=O)O[C@]1(C[C@@H](N(C[C@@H]1C)C)C)C2=CC=CC(=C2)C
InChI: InChI=1S/C18H27NO2/c1-6-17(20)21-18(16-9-7-8-13(2)10-16)11-15(4)19(5)12-14(18)3/h7-10,14-15H,6,11-12H2,1-5H3/t14-,15-,18-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@@H](O2)CC(=O)OC3=CC=CC=C3)O)O
InChI: InChI=1S/C17H18N2O7/c1-9-8-19(17(24)18-15(9)23)16-14(22)13(21)11(26-16)7-12(20)25-10-5-3-2-4-6-10/h2-6,8,11,13-14,16,21-22H,7H2,1H3,(H,18,23,24)/t11-,13+,14+,16+/m0/s1
SMILES: C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O
InChI: InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m0/s1
SMILES: CCCCC[C@H](/C=C/[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C22H36O3/c1-2-3-6-9-19(23)14-15-21-18-13-12-17(16-18)20(21)10-7-4-5-8-11-22(24)25/h4,7,14-15,17-21,23H,2-3,5-6,8-13,16H2,1H3,(H,24,25)/b7-4-,15-14+/t17-,18+,19+,20-,21-/m0/s1
SMILES: C[C@@]1(CC[C@@H](C[C@@H]1CO)O)C2CC[C@@]3(C([C@H]2CNC4=CC(=CC=C4)[N+](=O)[O-])CCC3=C)C
InChI: InChI=1S/C26H38N2O4/c1-17-7-8-23-22(15-27-19-5-4-6-20(14-19)28(31)32)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)16-29/h4-6,14,18,21-24,27,29-30H,1,7-13,15-16H2,2-3H3/t18-,21+,22-,23?,24?,25+,26+/m1/s1
SMILES: CN1C(=CC=C1NC(=O)CCOC2=C(C=C3C(=C2)N([C@H]([C@@H]4CCCN4C3=O)O)C(=O)OCC(Cl)(Cl)Cl)OC)C(=O)NCCC(=[NH2+])N.[Cl-]
InChI: InChI=1S/C28H34Cl3N7O8.ClH/c1-36-16(24(40)34-9-7-21(32)33)5-6-22(36)35-23(39)8-11-45-20-13-18-15(12-19(20)44-2)25(41)37-10-3-4-17(37)26(42)38(18)27(43)46-14-28(29,30)31;/h5-6,12-13,17,26,42H,3-4,7-11,14H2,1-2H3,(H3,32,33)(H,34,40)(H,35,39);1H/t17-,26-;/m0./s1
SMILES: COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)CC4=CC=CC=C4)OCOCC[Si](C)(C)C)CC5=CC=CC=C5)O
InChI: InChI=1S/C40H51N3O7Si/c1-47-37-23-32(16-18-35(37)44)26-42-34(22-30-12-8-6-9-13-30)39(50-29-49-20-21-51(3,4)5)28-41(25-31-14-10-7-11-15-31)43(40(42)46)27-33-17-19-36(45)38(24-33)48-2/h6-19,23-24,34,39,44-45H,20-22,25-29H2,1-5H3/t34-,39-/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOCCOCCO[C@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)C(=O)OC
InChI: InChI=1S/C42H72N2O16/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(50)43-22-23-53-24-25-54-26-27-56-42(41(51)52-7)28-35(57-32(4)47)38(44-30(2)45)40(60-42)39(59-34(6)49)36(58-33(5)48)29-55-31(3)46/h35-36,38-40H,8-29H2,1-7H3,(H,43,50)(H,44,45)/t35-,36+,38+,39+,40+,42-/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)O)C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C23H19NO2/c25-23(26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H,25,26)/t17-,19-,22-/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCCOCCOCCNC(=O)CC[C@@H](C(=O)NCCOCCOCCO[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)NC(=O)OC(C)(C)C)O)O)O
InChI: InChI=1S/C34H63N3O18/c1-20-24(39)26(41)28(43)31(53-20)51-18-16-49-14-12-47-10-8-35-23(38)7-6-22(37-33(46)55-34(3,4)5)30(45)36-9-11-48-13-15-50-17-19-52-32-29(44)27(42)25(40)21(2)54-32/h20-22,24-29,31-32,39-44H,6-19H2,1-5H3,(H,35,38)(H,36,45)(H,37,46)/t20-,21-,22-,24+,25+,26+,27+,28-,29-,31+,32+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P+](=S)OC(C)C)N=[N+]=[N-]
InChI: InChI=1S/C13H18N5O5PS/c1-7(2)23-24(25)21-6-10-9(16-17-14)4-11(22-10)18-5-8(3)12(19)15-13(18)20/h5,7,9-11H,4,6H2,1-3H3/p+1/t9-,10+,11+/m0/s1
SMILES: CC(=O)NC1=C(C=C2CCC3C(C2=C1)CC[C@]4(C3CC[C@@H]4O)C)O
InChI: InChI=1S/C20H27NO3/c1-11(22)21-17-10-15-12(9-18(17)23)3-4-14-13(15)7-8-20(2)16(14)5-6-19(20)24/h9-10,13-14,16,19,23-24H,3-8H2,1-2H3,(H,21,22)/t13?,14?,16?,19-,20-/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)OC)C5=CN=CC=C5
InChI: InChI=1S/C24H21N3O4/c1-15-6-3-4-8-19(15)27-21(16-7-5-13-25-14-16)20-22(31-27)24(29)26(23(20)28)17-9-11-18(30-2)12-10-17/h3-14,20-22H,1-2H3/t20-,21-,22+/m0/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3
InChI: InChI=1S/C20H28N2O4/c1-2-25-19(23)15-9-11-16(12-10-15)21-20(24)26-18-8-4-3-7-17(18)22-13-5-6-14-22/h9-12,17-18H,2-8,13-14H2,1H3,(H,21,24)/t17-,18-/m0/s1
SMILES: CC[C@]1(COC(O1)(C)C)C[C@H]2CCC(=C3[C@]4([C@@H]2N(CC4)CC5=CC=CC=C5)C6=CC=CC=C6N3)C(=O)OC
InChI: InChI=1S/C32H40N2O4/c1-5-31(21-37-30(2,3)38-31)19-23-15-16-24(29(35)36-4)27-32(25-13-9-10-14-26(25)33-27)17-18-34(28(23)32)20-22-11-7-6-8-12-22/h6-14,23,28,33H,5,15-21H2,1-4H3/t23-,28-,31-,32-/m1/s1
SMILES: COC1=CC=C(C=C1)C2=NC(=NC=C2)N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4[NH2+]CC5=CNC6=CC=CC=C65
InChI: InChI=1S/C26H27N5O3/c1-32-18-8-6-16(7-9-18)20-10-11-27-26(30-20)31-23-15-34-24-22(14-33-25(23)24)29-13-17-12-28-21-5-3-2-4-19(17)21/h2-12,22-25,28-29H,13-15H2,1H3,(H,27,30,31)/p+1/t22-,23-,24+,25+/m0/s1
SMILES: C[C@H]1[C@H](CC[C@]2([C@H]1[C@H]([C@@H](CC2)[C@H](C)CO)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C19H32O5/c1-11(10-20)15-6-8-19(5)9-7-16(23-13(3)21)12(2)17(19)18(15)24-14(4)22/h11-12,15-18,20H,6-10H2,1-5H3/t11-,12+,15+,16+,17-,18+,19+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C(=CN=N3)C(=O)OC
InChI: InChI=1S/C14H17N5O6/c1-7-5-18(14(23)16-12(7)21)11-3-8(10(6-20)25-11)19-9(4-15-17-19)13(22)24-2/h4-5,8,10-11,20H,3,6H2,1-2H3,(H,16,21,23)/t8-,10+,11+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1=C(N=CC=C1)Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C18H20ClN3O5/c1-10(22-16(24)11-5-2-3-6-12(11)17(22)25)18(26)27-9-14(23)21-13-7-4-8-20-15(13)19/h4,7-8,10-12H,2-3,5-6,9H2,1H3,(H,21,23)/t10-,11+,12+/m0/s1
SMILES: CC1=CC2=C(C=C1)[C@](CC(N2C(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)(C)C)(C)C5=CC=CC=C5
InChI: InChI=1S/C29H34N2O3/c1-19-14-15-23-24(16-19)31(28(2,3)18-29(23,4)20-10-6-5-7-11-20)25(32)17-30-26(33)21-12-8-9-13-22(21)27(30)34/h5-7,10-11,14-16,21-22H,8-9,12-13,17-18H2,1-4H3/t21-,22+,29-/m0/s1
SMILES: CO[C@@H]1[C@@]23[C@@H]([C@H]([C@@H]([C@H]2Cl)CNC(=O)C4=CC(=C(N4)Br)Br)CNC(=O)C5=CC(=C(N5)Br)Br)[C@]6([C@@H]([N+]3=C(N1)N)N=C(N6)N)O
InChI: InChI=1S/C23H25Br4ClN10O4/c1-42-19-22-12(23(41)18(35-20(29)37-23)38(22)21(30)36-19)6(4-31-16(39)10-2-8(24)14(26)33-10)7(13(22)28)5-32-17(40)11-3-9(25)15(27)34-11/h2-3,6-7,12-13,18-19,41H,4-5H2,1H3,(H9,29,30,31,32,33,34,35,36,37,39,40)/p+1/t6-,7-,12+,13+,18+,19+,22+,23+/m0/s1
SMILES: C[C@@H]1C2=CC(=C(C=C2[C@@H]([C@H](N1C)C3=CC=CC=C3)O)OC)OC
InChI: InChI=1S/C19H23NO3/c1-12-14-10-16(22-3)17(23-4)11-15(14)19(21)18(20(12)2)13-8-6-5-7-9-13/h5-12,18-19,21H,1-4H3/t12-,18-,19+/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H]4C=C(C=CN4[C@@H]([C@@H]3C2=O)C(=O)C5=CC=CC=C5)C#N
InChI: InChI=1S/C25H19N3O4/c1-32-18-9-7-17(8-10-18)28-24(30)20-19-13-15(14-26)11-12-27(19)22(21(20)25(28)31)23(29)16-5-3-2-4-6-16/h2-13,19-22H,1H3/t19-,20-,21-,22+/m1/s1
SMILES: CC1=NC2=C(C(=O)N1C)N=CN2[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OC(O4)(C)C
InChI: InChI=1S/C15H20N4O5/c1-7-17-12-9(13(21)18(7)4)16-6-19(12)14-11-10(8(5-20)22-14)23-15(2,3)24-11/h6,8,10-11,14,20H,5H2,1-4H3/t8-,10-,11-,14-/m1/s1
SMILES: CC[C@H]1CN(CC[C@H]1CC(=O)NCCO)S(=O)(=O)C2=CC=CC=C2
InChI: InChI=1S/C17H26N2O4S/c1-2-14-13-19(24(22,23)16-6-4-3-5-7-16)10-8-15(14)12-17(21)18-9-11-20/h3-7,14-15,20H,2,8-13H2,1H3,(H,18,21)/t14-,15-/m0/s1
SMILES: CC1=NN(C2=C1[C@@H]([C@H](C(=O)N2)NC(=O)C3=CC=CC=C3)C4=C(C=CC(=C4)S(=O)(=O)[O-])OC)C5=CC=CC=C5
InChI: InChI=1S/C27H24N4O6S/c1-16-22-23(20-15-19(38(34,35)36)13-14-21(20)37-2)24(28-26(32)17-9-5-3-6-10-17)27(33)29-25(22)31(30-16)18-11-7-4-8-12-18/h3-15,23-24H,1-2H3,(H,28,32)(H,29,33)(H,34,35,36)/p-1/t23-,24+/m0/s1
SMILES: CC1(N([C@H](CO1)[C@@H]2CC=C[C@@]3(O2)[C@@H]([C@H]([C@H]([C@H](O3)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N=[N+]=[N-])C(=O)OC(C)(C)C)C
InChI: InChI=1S/C48H78N4O8Si3/c1-43(2,3)58-42(53)52-36(32-54-47(52,13)14)37-30-25-31-48(56-37)41(50-51-49)40(60-62(17,18)45(7,8)9)39(59-61(15,16)44(4,5)6)38(57-48)33-55-63(46(10,11)12,34-26-21-19-22-27-34)35-28-23-20-24-29-35/h19-29,31,36-41H,30,32-33H2,1-18H3/t36-,37+,38-,39+,40+,41-,48+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]([C@@H](C[C@@H]2C(C)C)O)C(=C)C
InChI: InChI=1S/C18H27NO3S/c1-12(2)16-11-19(17(13(3)4)10-18(16)20)23(21,22)15-8-6-14(5)7-9-15/h6-9,13,16-18,20H,1,10-11H2,2-5H3/t16-,17-,18-/m1/s1
SMILES: CCOC1=CC=CC=C1[C@H]2CC(=CC(=O)[C@@H]2C(=O)OCC)C3=CC=C(C=C3)NS(=O)(=O)C
InChI: InChI=1S/C24H27NO6S/c1-4-30-22-9-7-6-8-19(22)20-14-17(15-21(26)23(20)24(27)31-5-2)16-10-12-18(13-11-16)25-32(3,28)29/h6-13,15,20,23,25H,4-5,14H2,1-3H3/t20-,23-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@]4([C@H]([C@H]3CC=C2C1)CCC4=O)C)C
InChI: InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16+,17-,18+,20-,21-/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@H](C(=O)OC2=O)OCC3=CC=CC=C3
InChI: InChI=1S/C18H16O5/c19-17-15(21-11-13-7-3-1-4-8-13)16(18(20)23-17)22-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1
SMILES: CCC(CC)NC1=C2C(=NC(=N1)C(=O)NCCN3CCCCC3)N(C=N2)[C@H]4[C@@H]([C@@H]([C@H](O4)C(=O)NCC)O)O
InChI: InChI=1S/C25H40N8O5/c1-4-15(5-2)29-20-16-22(31-21(30-20)24(37)27-10-13-32-11-8-7-9-12-32)33(14-28-16)25-18(35)17(34)19(38-25)23(36)26-6-3/h14-15,17-19,25,34-35H,4-13H2,1-3H3,(H,26,36)(H,27,37)(H,29,30,31)/t17-,18+,19-,25+/m0/s1
SMILES: C/C=C(/C(=O)N[C@@H](CO)C(=O)OC)\NC(=O)[C@@H]1[C@H](OC(N1C(=O)OC(C)(C)C)(C)C)C
InChI: InChI=1S/C20H33N3O8/c1-9-12(15(25)22-13(10-24)17(27)29-8)21-16(26)14-11(2)30-20(6,7)23(14)18(28)31-19(3,4)5/h9,11,13-14,24H,10H2,1-8H3,(H,21,26)(H,22,25)/b12-9-/t11-,13+,14+/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5C4=O)C
InChI: InChI=1S/C20H26O2/c1-19-7-5-12(21)9-11(19)3-4-13-16(19)6-8-20(2)17(13)14-10-15(14)18(20)22/h9,13-17H,3-8,10H2,1-2H3/t13-,14-,15+,16+,17-,19+,20+/m1/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)C6=CC=C(C=C6)Cl)O
InChI: InChI=1S/C28H22BrCl3N2O5/c1-13-10-14(2-9-20(13)35)22-17-7-8-18-21(24(37)34(23(18)36)16-5-3-15(30)4-6-16)19(17)11-27(31)25(38)33(12-29)26(39)28(22,27)32/h2-7,9-10,18-19,21-22,35H,8,11-12H2,1H3/t18-,19+,21-,22-,27+,28-/m0/s1
SMILES: COC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OCCSC8=CC=CC=C8)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C52H59N3O12S/c1-3-25-65-52-48(54(51(58)61-2)32-36-17-21-46-47(28-36)64-34-63-46)31-44(53-66-33-35-15-18-38(19-16-35)55(59)60)42-29-37(11-7-9-23-56)41(14-8-10-24-57)49(50(42)52)43-30-39(20-22-45(43)67-52)62-26-27-68-40-12-5-4-6-13-40/h3-6,12-13,15-22,28-30,37,41,48-50,56-57H,1,7-11,14,23-27,31-34H2,2H3/t37-,41+,48-,49+,50+,52+/m0/s1
SMILES: C1[C@H]([C@@H](C[NH2+]1)C(=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C11H12N2O4/c14-11(15)10-6-12-5-9(10)7-1-3-8(4-2-7)13(16)17/h1-4,9-10,12H,5-6H2,(H,14,15)/t9-,10+/m0/s1
SMILES: CCCOC1=C(C=C(C=C1)[C@H]2[C@H]3CN(CC=C3C(=C(C2(C#N)C#N)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/h6-8,11,19,22H,4-5,9-10,13,28H2,1-3H3/t19-,22-/m0/s1
SMILES: C[C@H]1CC[C@@H]2[C@]3(CCC(=O)C([C@@H]3CC[C@]2([C@@]14CC5=C(O4)C=C(C(=C5C)Cl)O)C)(C)C)C
InChI: InChI=1S/C27H37ClO3/c1-15-7-8-21-25(5)11-10-22(30)24(3,4)20(25)9-12-26(21,6)27(15)14-17-16(2)23(28)18(29)13-19(17)31-27/h13,15,20-21,29H,7-12,14H2,1-6H3/t15-,20-,21+,25-,26+,27+/m0/s1
SMILES: CC#CC(C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC5CCCCO5)C)C)O
InChI: InChI=1S/C29H44O3/c1-5-15-29(4,30)25-12-11-23-22-10-9-20-19-21(32-26-8-6-7-18-31-26)13-16-27(20,2)24(22)14-17-28(23,25)3/h9,21-26,30H,6-8,10-14,16-19H2,1-4H3/t21-,22-,23-,24-,25-,26?,27-,28-,29?/m0/s1
SMILES: CN1C=CC=C1C(=O)N[C@H]2C[C@H](N(C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)N4C[C@H](C[C@H]4C(=O)[O-])NC(=O)C5CC5)C(=O)[O-]
InChI: InChI=1S/C28H37N5O8/c1-31-10-4-7-20(31)24(35)30-17-12-22(28(40)41)33(14-17)26(37)19-6-3-2-5-18(19)25(36)32-13-16(11-21(32)27(38)39)29-23(34)15-8-9-15/h4,7,10,15-19,21-22H,2-3,5-6,8-9,11-14H2,1H3,(H,29,34)(H,30,35)(H,38,39)(H,40,41)/p-2/t16-,17-,18+,19+,21-,22-/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC(=C4)C(=O)OC5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C26H19NO4/c28-24-22-17-8-9-18(12-17)23(22)25(29)27(24)20-7-3-6-19(13-20)26(30)31-21-11-10-15-4-1-2-5-16(15)14-21/h1-11,13-14,17-18,22-23H,12H2/t17-,18+,22+,23-
SMILES: CC1=CC=CC=C1CC/C=C/C(=O)N2[C@@H]([C@@H](OC2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H25NO3/c1-20-12-8-9-13-21(20)14-10-11-19-24(29)28-25(22-15-4-2-5-16-22)26(31-27(28)30)23-17-6-3-7-18-23/h2-9,11-13,15-19,25-26H,10,14H2,1H3/b19-11+/t25-,26+/m1/s1
SMILES: COC1=CC=C(C=C1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCC4=CC(=CC=C4)C#N
InChI: InChI=1S/C22H23N3O5/c1-27-17-7-5-16(6-8-17)25-22(26)30-19-13-29-20-18(12-28-21(19)20)24-11-15-4-2-3-14(9-15)10-23/h2-9,18-21,24H,11-13H2,1H3,(H,25,26)/t18-,19+,20+,21+/m0/s1
SMILES: CCOC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]([C@@H]([C@@H]2C1)Br)O)CC[C@@H]4[C@H](C)CCC(=O)OC)C)C
InChI: InChI=1S/C28H45BrO6/c1-6-34-26(32)35-17-11-13-28(4)20-12-14-27(3)18(16(2)7-10-22(30)33-5)8-9-19(27)23(20)25(31)24(29)21(28)15-17/h16-21,23-25,31H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21+,23+,24-,25+,27-,28-/m1/s1