EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCC1(O[C@H]([C@@H](O1)C[N+](C)(CC2=CC=C(C=C2)C)CC3=CC=C(C=C3)C)C[N+](C)(CC4=CC=C(C=C4)C)CC5=CC=C(C=C5)C)CCCC
InChI: InChI=1S/C47H66N2O2/c1-9-11-29-47(30-12-10-2)50-45(35-48(7,31-41-21-13-37(3)14-22-41)32-42-23-15-38(4)16-24-42)46(51-47)36-49(8,33-43-25-17-39(5)18-26-43)34-44-27-19-40(6)20-28-44/h13-28,45-46H,9-12,29-36H2,1-8H3/q+2/t45-,46-/m0/s1
SMILES: COCCCN1C[C@]23C=C[C@H](O2)[C@@H]([C@@H]3C1=O)C(=O)OC
InChI: InChI=1S/C14H19NO5/c1-18-7-3-6-15-8-14-5-4-9(20-14)10(13(17)19-2)11(14)12(15)16/h4-5,9-11H,3,6-8H2,1-2H3/t9-,10-,11+,14-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CN2C(=O)C(NC2=O)(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C25H29N3O3/c1-17-10-9-15-21(18(17)2)26-22(29)16-28-23(30)25(27-24(28)31,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,17-18,21H,9-10,15-16H2,1-2H3,(H,26,29)(H,27,31)/t17-,18+,21+/m0/s1
SMILES: C[C@H]1C=C([C@@H]2[C@@H]([C@H]1CO[C@H]2C3=CC=C(C=C3)N(C)C)C)C
InChI: InChI=1S/C19H27NO/c1-12-10-13(2)18-14(3)17(12)11-21-19(18)15-6-8-16(9-7-15)20(4)5/h6-10,12,14,17-19H,11H2,1-5H3/t12-,14+,17-,18+,19-/m0/s1
SMILES: CC1=C(C=CC(=C1)OC)NC(=O)[C@H]2C[C@H]2C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H18ClNO2/c1-11-9-14(22-2)7-8-17(11)20-18(21)16-10-15(16)12-3-5-13(19)6-4-12/h3-9,15-16H,10H2,1-2H3,(H,20,21)/t15-,16-/m0/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N(C)C
InChI: InChI=1S/C15H20N2O5S/c1-10-8-13(10)15(19)22-9-14(18)16-11-4-6-12(7-5-11)23(20,21)17(2)3/h4-7,10,13H,8-9H2,1-3H3,(H,16,18)/t10-,13-/m0/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C21H38N2O7Si2/c1-12(2)31(13(3)4)27-11-16-19(29-32(30-31,14(5)6)15(7)8)18(25)20(28-16)23-10-9-17(24)22-21(23)26/h9-10,12-16,18-20,25H,11H2,1-8H3,(H,22,24,26)/t16-,18-,19-,20-/m1/s1
SMILES: CC(=O)OC[C@@H]([C@H]1[C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H38O15/c1-11(27)31-9-15(33-12(2)28)17-19(34-13(3)29)21(35-14(4)30)23(37-17)32-10-16-18-20(39-25(5,6)38-18)22-24(36-16)41-26(7,8)40-22/h15-24H,9-10H2,1-8H3/t15-,16+,17-,18-,19-,20-,21+,22+,23+,24+/m0/s1
SMILES: CC(C)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[Si](C)(C)C(C)(C)C)OC(=O)C)OC(=O)C)N2C(=O)C3=CC=CC=C3C2=O
InChI: InChI=1S/C27H39NO8SSi/c1-15(2)37-26-21(28-24(31)18-12-10-11-13-19(18)25(28)32)23(35-17(4)30)22(34-16(3)29)20(36-26)14-33-38(8,9)27(5,6)7/h10-13,15,20-23,26H,14H2,1-9H3/t20-,21-,22-,23-,26+/m1/s1
SMILES: CCN1CCN(CC1)C2=N[C@@H]([C@H](C(=O)N2)C(=O)OCC)C3=CC=CC=C3
InChI: InChI=1S/C19H26N4O3/c1-3-22-10-12-23(13-11-22)19-20-16(14-8-6-5-7-9-14)15(17(24)21-19)18(25)26-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,21,24)/t15-,16-/m1/s1
SMILES: CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)[C@H]([C@@H]([C@@H]([C@H]4N=[N+]=[N-])OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H23N3O6/c1-12-11-16-7-5-6-8-17(16)18-9-10-19-21(20(12)18)22(27-28-26)24(33-14(3)30)25(34-15(4)31)23(19)32-13(2)29/h5-11,22-25H,1-4H3/t22-,23+,24+,25-/m0/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=CC(=C(C=C8)O)F)C(=O)N(C7=O)C9=CC=C(C=C9)C1=NC2=CC=CC=C2O1)C
InChI: InChI=1S/C47H35ClFN5O6S/c1-22-29-19-25(48)11-17-37(29)61-41(22)34-21-38(52(3)51-34)54-44(57)31-20-30-27(40(47(31,2)46(54)59)24-10-16-35(55)32(49)18-24)14-15-28-39(30)45(58)53(43(28)56)26-12-8-23(9-13-26)42-50-33-6-4-5-7-36(33)60-42/h4-14,16-19,21,28,30-31,39-40,55H,15,20H2,1-3H3/t28-,30+,31-,39-,40-,47+/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@]2(C#CCCCCC#CC4=CNC(=O)NC4=O)O)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C30H34N2O4/c1-29-16-13-24-23-12-10-22(33)18-20(23)9-11-25(24)26(29)14-17-30(29,36)15-7-5-3-2-4-6-8-21-19-31-28(35)32-27(21)34/h10,12,18-19,24-26,33,36H,2-5,9,11,13-14,16-17H2,1H3,(H2,31,32,34,35)/t24?,25?,26?,29-,30-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OCC=C)O)O
InChI: InChI=1S/C14H23NO10/c1-3-4-24-14(13(22)23)12(21)10(20)8(15-6(2)17)11(25-14)9(19)7(18)5-16/h3,7-12,16,18-21H,1,4-5H2,2H3,(H,15,17)(H,22,23)/t7-,8-,9-,10-,11-,12-,14-/m1/s1
SMILES: CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C(C)C)CSC
InChI: InChI=1S/C22H32N2S/c1-5-9-23-12-16(14-25-4)10-19-18-7-6-8-20-22(18)17(11-21(19)23)13-24(20)15(2)3/h6-8,13,15-16,19,21H,5,9-12,14H2,1-4H3/t16-,19-,21-/m1/s1
SMILES: CCCCCC1=C(O[C@]2([C@H]3[C@@H]1C(=O)O[C@H]3[C@@H](O2)OC)C(=O)OC)C
InChI: InChI=1S/C17H24O7/c1-5-6-7-8-10-9(2)23-17(16(19)21-4)12-11(10)14(18)22-13(12)15(20-3)24-17/h11-13,15H,5-8H2,1-4H3/t11-,12+,13-,15-,17+/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@H]1[C@@H](CC[C@H](O1)C2=CC=CC=C2)O
InChI: InChI=1S/C20H34O3Si/c1-14(2)24(15(3)4,16(5)6)23-20-18(21)12-13-19(22-20)17-10-8-7-9-11-17/h7-11,14-16,18-21H,12-13H2,1-6H3/t18-,19+,20+/m1/s1
SMILES: CCCCC[C@H]([C@H]1[C@]2(O1)C[C@H]3CC[C@@]2(C3(C)C)C)OC(=O)C
InChI: InChI=1S/C19H32O3/c1-6-7-8-9-15(21-13(2)20)16-19(22-16)12-14-10-11-18(19,5)17(14,3)4/h14-16H,6-12H2,1-5H3/t14-,15-,16+,18-,19-/m1/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(C=C[C@@H](C5)O[Si](C)(C)C(C)(C)C)C)N6N4C(=O)N(C6=O)C7=CC=CC=C7)C)OCCC(C)(C)O
InChI: InChI=1S/C40H59N3O5Si/c1-27(47-25-24-36(5,6)46)30-16-17-31-37(30,7)20-19-32-38(8)21-18-29(48-49(9,10)35(2,3)4)26-39(38)22-23-40(31,32)43-34(45)41(33(44)42(39)43)28-14-12-11-13-15-28/h11-15,18,21-23,27,29-32,46H,16-17,19-20,24-26H2,1-10H3/t27-,29-,30+,31+,32+,37+,38+,39+,40-/m0/s1
SMILES: CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCC(C(=C)CCCCCCCCC)O)O)O
InChI: InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h26,29,34-41,43,45-51H,3-25,27-28,30-32H2,1-2H3,(H,44,52)/b29-26+/t34-,35?,36+,37+,38+,39+,40-,41+,43+/m0/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F
InChI: InChI=1S/C18H15ClFN/c19-12-6-9-17-16(10-12)14-2-1-3-15(14)18(21-17)11-4-7-13(20)8-5-11/h1-2,4-10,14-15,18,21H,3H2/t14-,15+,18-/m0/s1
SMILES: C[C@@H]1[C@@H]2CC3=C([C@]1(CC[NH2+]2)C)C=CC(=C3)O.CC1([C@@H]2CC[C@]1(C(=O)[C@@H]2Br)CS(=O)(=O)[O-])C
InChI: InChI=1S/C14H19NO.C10H15BrO4S/c1-9-13-8-10-7-11(16)3-4-12(10)14(9,2)5-6-15-13;1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h3-4,7,9,13,15-16H,5-6,8H2,1-2H3;6-7H,3-5H2,1-2H3,(H,13,14,15)/t9-,13+,14+;6-,7-,10-/m11/s1
SMILES: [Li+].C[C@H]1[C@@H]([C@H](C=[C-]O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C18H37O3Si2.Li/c1-14-16(21-23(10,11)18(5,6)7)15(12-13-19-14)20-22(8,9)17(2,3)4;/h12,14-16H,1-11H3;/q-1;+1/t14-,15-,16-;/m0./s1
SMILES: CC(=O)OC[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)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C27H38O18/c1-11(28)36-9-18-20(38-12(2)29)23(41-15(5)32)25(43-17(7)34)27(45-18)37-10-19-21(39-13(3)30)22(40-14(4)31)24(42-16(6)33)26(35-8)44-19/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21+,22+,23+,24-,25-,26-,27-/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCNCCOC(=O)NCCCC5=CC=CC=C5N(CCCl)NCCCl
InChI: InChI=1S/C40H60Cl2N4O4/c1-40-18-17-34-33-14-13-32(47)28-31(33)27-30(38(34)35(40)15-16-37(40)48)10-4-2-3-7-21-43-24-26-50-39(49)44-22-8-11-29-9-5-6-12-36(29)46(25-20-42)45-23-19-41/h5-6,9,12-14,28,30,34-35,37-38,43,45,47-48H,2-4,7-8,10-11,15-27H2,1H3,(H,44,49)/t30-,34?,35?,37+,38?,40+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCOCC3
InChI: InChI=1S/C18H26N2O4S/c1-14-5-2-3-8-17(14)19-18(21)15-6-4-7-16(13-15)25(22,23)20-9-11-24-12-10-20/h4,6-7,13-14,17H,2-3,5,8-12H2,1H3,(H,19,21)/t14-,17-/m1/s1
SMILES: CC(=O)OC[C@]1(CC[C@@]2(CC[C@@]3(C(=C2C1)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC/C(=N\O)/C5(C)C)C)C)C)C)C
InChI: InChI=1S/C32H49NO3/c1-21(34)36-20-28(4)15-16-29(5)17-18-31(7)22(23(29)19-28)9-10-25-30(6)13-12-26(33-35)27(2,3)24(30)11-14-32(25,31)8/h9-10,24-25,35H,11-20H2,1-8H3/b33-26+/t24-,25+,28-,29+,30-,31+,32+/m0/s1
SMILES: CCC(=O)N([C@H]1CCC[C@@H]1N(C)C)C2=CC(=C(C=C2)Cl)Cl.C(=C\C(=O)O)\C(=O)O
InChI: InChI=1S/C16H22Cl2N2O.C4H4O4/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3;5-3(6)1-2-4(7)8/h8-10,14-15H,4-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m0./s1
SMILES: CC1=CC=CC=C1[C@H]2[C@@H](C(=O)NC(=C2C#N)SCC(=O)NC3=CC=CC=C3C)C(=O)OC
InChI: InChI=1S/C24H23N3O4S/c1-14-8-4-6-10-16(14)20-17(12-25)23(27-22(29)21(20)24(30)31-3)32-13-19(28)26-18-11-7-5-9-15(18)2/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29)/t20-,21+/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC=C
InChI: InChI=1S/C50H49N3O13/c1-5-25-51-44(55)39-41-47(58)66-42(33-16-10-7-11-17-33)40(32-14-8-6-9-15-32)53(41)43(34-20-22-35(23-21-34)64-27-26-54)50(39)37-30-31(13-12-18-36(45(56)62-3)46(57)63-4)19-24-38(37)52(48(50)59)49(60)65-29-28-61-2/h5-11,14-17,19-24,30,36,39-43,54H,1,18,25-29H2,2-4H3,(H,51,55)/t39-,40-,41-,42+,43+,50-/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC=CC=C3C=CC(=O)OCC(F)(F)F)OCO2
InChI: InChI=1S/C29H34F3NO10/c1-28(2,3)43-24(36)11-9-19(14-34)33-26(37)18-12-21-25(41-16-40-21)22(13-18)42-27(38)20-7-5-4-6-17(20)8-10-23(35)39-15-29(30,31)32/h4-8,10,12,19,21-22,25,34H,9,11,13-16H2,1-3H3,(H,33,37)/t19-,21+,22+,25+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=S)NCCC2=CC=C(C=C2)S(=O)(=O)N
InChI: InChI=1S/C16H25N3O2S2/c1-12-4-2-3-5-15(12)19-16(22)18-11-10-13-6-8-14(9-7-13)23(17,20)21/h6-9,12,15H,2-5,10-11H2,1H3,(H2,17,20,21)(H2,18,19,22)/t12-,15-/m1/s1
SMILES: CC1=CC2=C(C=C1)NC([C@H]3[C@@H]2N(CC4=CC=CC=C34)C(=O)OC)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C25H23ClN2O2/c1-15-7-12-21-20(13-15)24-22(23(27-21)16-8-10-18(26)11-9-16)19-6-4-3-5-17(19)14-28(24)25(29)30-2/h3-13,22-24,27H,14H2,1-2H3/t22-,23?,24+/m0/s1
SMILES: CC[NH+]1CC=C2[C@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=C(C(=CC=C3)Cl)Cl
InChI: InChI=1S/C20H17Cl2N5/c1-2-27-7-6-12-14(8-23)19(26)20(10-24,11-25)17(15(12)9-27)13-4-3-5-16(21)18(13)22/h3-6,14-15,17,26H,2,7,9H2,1H3/p+1/t14?,15-,17+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)OC)OC)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H37NO17/c1-10(28)27-17-19(39-13(4)31)18(38-12(3)30)16(9-37-11(2)29)42-25(17)43-20-21(40-14(5)32)23(41-15(6)33)26(36-8)44-22(20)24(34)35-7/h16-23,25-26H,9H2,1-8H3,(H,27,28)/t16-,17-,18+,19-,20+,21+,22+,23-,25+,26-/m1/s1
SMILES: C=CCO[C@H]1[C@@H]([C@H]([C@H](CO1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)C(=O)NC(=O)N
InChI: InChI=1S/C24H28N2O6/c1-2-13-29-23-20(22(27)26-24(25)28)21(31-15-18-11-7-4-8-12-18)19(16-32-23)30-14-17-9-5-3-6-10-17/h2-12,19-21,23H,1,13-16H2,(H3,25,26,27,28)/t19-,20-,21-,23+/m0/s1
SMILES: CCNC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@H]([C@H]2CC(=O)NCC3=CC=C(C=C3)OC)O)C
InChI: InChI=1S/C26H40N2O6/c1-5-27-24(32)34-22-12-13-25(2)19(20(30)10-11-21(25)26(22,3)16-29)14-23(31)28-15-17-6-8-18(33-4)9-7-17/h6-9,19-22,29-30H,5,10-16H2,1-4H3,(H,27,32)(H,28,31)/t19-,20-,21+,22-,25+,26+/m1/s1
SMILES: CCN1C(=CC(=N1)CC2=CC=C(C=C2)OCC3=CC=CC=C3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@@H](C(=O)O)C(C)(C)C
InChI: InChI=1S/C41H51FN4O3/c1-5-46-38(24-35(43-46)22-29-14-16-36(17-15-29)49-28-30-10-7-6-8-11-30)31-18-20-44(21-19-31)25-33-26-45(39(40(47)48)41(2,3)4)27-37(33)32-12-9-13-34(42)23-32/h6-17,23-24,31,33,37,39H,5,18-22,25-28H2,1-4H3,(H,47,48)/t33-,37+,39-/m0/s1
SMILES: CC1=CC(=CC=C1)[C@H]2[C@@H]3C(=O)CCC=C3NC4=NC(=NN24)SCC5=CC=CC=C5
InChI: InChI=1S/C23H22N4OS/c1-15-7-5-10-17(13-15)21-20-18(11-6-12-19(20)28)24-22-25-23(26-27(21)22)29-14-16-8-3-2-4-9-16/h2-5,7-11,13,20-21H,6,12,14H2,1H3,(H,24,25,26)/t20-,21-/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)O)O
InChI: InChI=1S/C27H17Cl2F5N2O7/c1-43-13-5-2-8(6-12(13)37)15-9-3-4-10-14(23(39)36(42)22(10)38)11(9)7-26(28)24(40)35(25(41)27(15,26)29)21-19(33)17(31)16(30)18(32)20(21)34/h2-3,5-6,10-11,14-15,37,42H,4,7H2,1H3/t10-,11+,14-,15-,26+,27-/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)C(=CC(=O)[C@]4([C@H]3C5=C(C(=CC=C5)F)O)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C37H32FNO5/c1-2-18-39-35(43)24-17-16-23-27(31(24)36(39)44)19-28-33(41)26(21-10-5-3-6-11-21)20-30(40)37(28,22-12-7-4-8-13-22)32(23)25-14-9-15-29(38)34(25)42/h3-16,20,24,27-28,31-32,42H,2,17-19H2,1H3/t24-,27+,28-,31-,32+,37-/m0/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]1OC(=O)[C@@H]([C@H](C(C)C)NC(=O)OCC(C)(C)C)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C43H59NO15/c1-21(2)30(44-38(52)55-19-39(6,7)8)31(48)37(51)57-26-18-43(53)35(58-36(50)25-15-13-12-14-16-25)33-41(11,27(47)17-28-42(33,20-54-28)59-24(5)46)34(49)32(56-23(4)45)29(22(26)3)40(43,9)10/h12-16,21,26-28,30-33,35,47-48,53H,17-20H2,1-11H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)OCCO)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)[C@@H]7[C@H]1C(=O)N(C7=O)CCCC(=O)O
InChI: InChI=1S/C38H35ClFN3O8/c39-23-7-5-22(6-8-23)38-30(35(48)43(37(38)50)41-25-11-9-24(40)10-12-25)20-29-27(33(38)21-3-13-26(14-4-21)51-19-18-44)15-16-28-32(29)36(49)42(34(28)47)17-1-2-31(45)46/h3-15,28-30,32-33,41,44H,1-2,16-20H2,(H,45,46)/t28-,29+,30-,32-,33-,38+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CCC(C)C)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C34H53IN2O7/c1-5-6-7-8-9-10-11-12-13-14-31(40)37(17-15-24(2)3)28-21-26(34(42)36-16-18-38)22-29(32(28)41)44-33-27(35)19-25(23-39)20-30(33)43-4/h19-20,22-24,28-29,32,38,41H,5-18,21H2,1-4H3,(H,36,42)/t28-,29+,32+/m1/s1
SMILES: CC1(CC(=O)[C@@H]2[C@H](NC3=CC=CC=C3NC2=C1)C4=C(C=CC5=CC=CC=C54)OC)C
InChI: InChI=1S/C26H26N2O2/c1-26(2)14-20-24(21(29)15-26)25(28-19-11-7-6-10-18(19)27-20)23-17-9-5-4-8-16(17)12-13-22(23)30-3/h4-14,24-25,27-28H,15H2,1-3H3/t24-,25-/m1/s1
SMILES: C[C@@H]1[C@@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)O1)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)CNC(=O)CNC(=O)[C@@H]7CCCN7C(=O)CNC6=O)C)N)C
InChI: InChI=1S/C46H54N12O16/c1-19-9-10-23(41(66)55-34-21(3)72-30(63)17-48-26(59)13-50-42(67)24-7-5-11-57(24)28(61)15-52-45(34)70)36-39(19)74-40-20(2)38(65)33(47)32(37(40)54-36)44(69)56-35-22(4)73-31(64)18-49-27(60)14-51-43(68)25-8-6-12-58(25)29(62)16-53-46(35)71/h9-10,21-22,24-25,34-35H,5-8,11-18,47H2,1-4H3,(H,48,59)(H,49,60)(H,50,67)(H,51,68)(H,52,70)(H,53,71)(H,55,66)(H,56,69)/t21-,22-,24+,25+,34+,35+/m1/s1
SMILES: C[C@H]1[C@H]2CC[C@@]3([C@H](O3)CC[C@@]4([C@@H]([C@H]2OC1=O)O4)C)C
InChI: InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9+,10+,11-,12+,14+,15+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C
InChI: InChI=1S/C19H30N2O4S2/c1-15-11-13-21(14-12-15)27(24,25)18-9-7-17(8-10-18)26(22,23)20-19-6-4-3-5-16(19)2/h7-10,15-16,19-20H,3-6,11-14H2,1-2H3/t16-,19-/m1/s1
SMILES: C1=CN=C2C(=C1N)C(=O)NN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O.[Na+]
InChI: InChI=1S/C12H14N4O6.Na/c13-4-1-2-14-7-6(4)10(20)15-16(11(7)21)12-9(19)8(18)5(3-17)22-12;/h1-2,5,8-9,12,17-19H,3H2,(H2,13,14)(H,15,20);/q;+1/t5-,8-,9-,12-;/m1./s1
SMILES: COC1=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(=CC=C6)[N+](=O)[O-])O
InChI: InChI=1S/C28H22BrCl2N3O8/c1-42-20-9-13(5-8-19(20)35)22-16-6-7-17-21(18(16)11-27(30)25(38)32(12-29)26(39)28(22,27)31)24(37)33(23(17)36)14-3-2-4-15(10-14)34(40)41/h2-6,8-10,17-18,21-22,35H,7,11-12H2,1H3/t17-,18+,21-,22-,27+,28-/m0/s1
SMILES: C1CCN2CCC3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O
InChI: InChI=1S/C36H44N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h1,4,7,11-15,18,23,25,29,34,38,41-42H,2-3,5-6,8-10,16-17,19-22,24H2/b4-1-,12-7-/t25-,29?,34+,35-,36-/m0/s1
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=C(C=CC5=CC=CC=C54)O)C(=O)C=C(C3=O)Br)[C@@H]6[C@H]1C(=O)N(C6=O)CCC7=CC=C(C=C7)O
InChI: InChI=1S/C34H26BrNO6/c35-25-16-27(39)30-24(32(25)40)15-23-21(31(30)29-20-4-2-1-3-18(20)7-12-26(29)38)10-11-22-28(23)34(42)36(33(22)41)14-13-17-5-8-19(37)9-6-17/h1-10,12,16,22-23,28,31,37-38H,11,13-15H2/t22-,23+,28-,31+/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1/C(=N\NC3=CC(=CC=C3)[N+](=O)[O-])/C2
InChI: InChI=1S/C13H13N3O2/c17-16(18)11-5-2-4-10(8-11)14-15-13-7-9-3-1-6-12(9)13/h1-5,8-9,12,14H,6-7H2/b15-13-/t9-,12-/m0/s1
SMILES: CNCCN1C2=CC=CC(=C2C[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)O)C(F)(F)F
InChI: InChI=1S/C20H21F3N2O3/c1-24-9-10-25-17-4-2-3-16(20(21,22)23)15(17)11-14(18(27)19(25)28)12-5-7-13(26)8-6-12/h2-8,14,18,24,26-27H,9-11H2,1H3/t14-,18+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)CC2=CC(=C(C=C2)OC)F
InChI: InChI=1S/C19H26FNO4/c1-12-5-4-6-16(13(12)2)21-18(22)11-25-19(23)10-14-7-8-17(24-3)15(20)9-14/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,21,22)/t12-,13+,16+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@](C4)(C=C)O)C)C
InChI: InChI=1S/C29H50O/c1-7-29(30)18-17-27(5)22(19-29)11-12-23-25-14-13-24(21(4)10-8-9-20(2)3)28(25,6)16-15-26(23)27/h7,20-26,30H,1,8-19H2,2-6H3/t21-,22?,23+,24-,25+,26+,27+,28-,29+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CC2=CSC(=N2)C3=CC=CS3
InChI: InChI=1S/C18H22N2O3S2/c1-12-5-2-3-6-14(12)20-16(21)10-23-17(22)9-13-11-25-18(19-13)15-7-4-8-24-15/h4,7-8,11-12,14H,2-3,5-6,9-10H2,1H3,(H,20,21)/t12-,14+/m0/s1
SMILES: CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H](C(C(=O)[C@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C40H40O13/c1-23(41)48-22-39-31(51-35(45)26-17-11-7-12-18-26)28(50-34(44)25-15-9-6-10-16-25)21-38(5,47)40(39)32(49-24(2)42)29(37(3,4)53-40)30(43)33(39)52-36(46)27-19-13-8-14-20-27/h6-20,28-29,31-33,47H,21-22H2,1-5H3/t28-,29?,31-,32+,33+,38-,39-,40-/m0/s1
SMILES: CC1=C(C(=O)[C@@]2([C@H](C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C=C5)O)OC)C(=O)NC4=O)C)C
InChI: InChI=1S/C26H27NO6/c1-11-12(2)23(30)26(3)17(22(11)29)10-16-14(6-7-15-20(16)25(32)27-24(15)31)21(26)13-5-8-18(28)19(9-13)33-4/h5-6,8-9,15-17,20-21,28H,7,10H2,1-4H3,(H,27,31,32)/t15-,16+,17-,20-,21-,26+/m0/s1
SMILES: CN(CC(=O)N)C(=O)[C@@H]1[C@H](CCN1C(=O)C2=NC=CN=C2)NC(=O)NCC=C
InChI: InChI=1S/C17H23N7O4/c1-3-5-21-17(28)22-11-4-8-24(15(26)12-9-19-6-7-20-12)14(11)16(27)23(2)10-13(18)25/h3,6-7,9,11,14H,1,4-5,8,10H2,2H3,(H2,18,25)(H2,21,22,28)/t11-,14-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@H](C(=O)NC1C[C@@H](/C=C\[C@H](C)[C@@H]([C@@H](C)/C=C(/C)\C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=C\C=C)OC(=O)N)O)O)O)C)O
InChI: InChI=1S/C33H56N2O7/c1-10-11-12-20(4)31(42-33(34)41)24(8)29(38)22(6)16-18(2)15-21(5)28(37)19(3)13-14-26(36)17-27-23(7)30(39)25(9)32(40)35-27/h10-15,19-31,36-39H,1,16-17H2,2-9H3,(H2,34,41)(H,35,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27?,28-,29+,30-,31-/m0/s1
SMILES: COC(=O)[C@]1([C@H]2C(=O)C3=CC=CC=C3[C@](O2)(O1)OC)C4=CC=CC=C4
InChI: InChI=1S/C19H16O6/c1-22-17(21)18(12-8-4-3-5-9-12)16-15(20)13-10-6-7-11-14(13)19(23-2,24-16)25-18/h3-11,16H,1-2H3/t16-,18-,19+/m1/s1
SMILES: CC(=O)NC1=CC2=CC3=C([C@@H]([C@H](C=C3)O)O)C4=C2C5=C(C=CC=C15)C=C4
InChI: InChI=1S/C22H17NO3/c1-11(24)23-17-10-14-9-13-6-8-18(25)22(26)21(13)16-7-5-12-3-2-4-15(17)19(12)20(14)16/h2-10,18,22,25-26H,1H3,(H,23,24)/t18-,22+/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](O2)C(=O)C3=C(C=CC(=C3)Cl)O
InChI: InChI=1S/C15H11ClO3/c16-10-6-7-12(17)11(8-10)13(18)15-14(19-15)9-4-2-1-3-5-9/h1-8,14-15,17H/t14-,15-/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)CC(=O)NC3=C(C=CC(=C3)Cl)C#N
InChI: InChI=1S/C18H22ClN3O/c19-16-6-5-14(10-20)17(9-16)21-18(23)12-22-8-7-13-3-1-2-4-15(13)11-22/h5-6,9,13,15H,1-4,7-8,11-12H2,(H,21,23)/t13-,15+/m0/s1
SMILES: CC(C)(C)OC(=O)N(C[C@@H]1C[C@H]1P(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C30H36NO6P/c1-30(2,3)37-29(32)31(34-21-24-13-7-4-8-14-24)20-27-19-28(27)38(33,35-22-25-15-9-5-10-16-25)36-23-26-17-11-6-12-18-26/h4-18,27-28H,19-23H2,1-3H3/t27-,28+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(C=C2)NC(=O)C)/C#N
InChI: InChI=1S/C19H23N3O2/c1-13-5-3-4-6-18(13)22-19(24)16(12-20)11-15-7-9-17(10-8-15)21-14(2)23/h7-11,13,18H,3-6H2,1-2H3,(H,21,23)(H,22,24)/b16-11+/t13-,18-/m0/s1
SMILES: C/C(=C/CO)/CC[C@H]1[C@@]2(CC[C@@H]3[C@@]([C@H]2CC[C@]1(C)O)(CCCC3(C)C)C)C
InChI: InChI=1S/C25H44O2/c1-18(12-17-26)8-9-21-24(5)15-10-19-22(2,3)13-7-14-23(19,4)20(24)11-16-25(21,6)27/h12,19-21,26-27H,7-11,13-17H2,1-6H3/b18-12-/t19-,20+,21-,23-,24+,25-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)N4C(=O)C5=CC=CC=C5C4=O)CSC6=NN=CN6C
InChI: InChI=1S/C30H28N4O5S/c1-18-25(16-40-30-32-31-17-33(30)2)38-29(39-26(18)20-9-7-19(15-35)8-10-20)21-11-13-22(14-12-21)34-27(36)23-5-3-4-6-24(23)28(34)37/h3-14,17-18,25-26,29,35H,15-16H2,1-2H3/t18-,25+,26+,29+/m1/s1
SMILES: C1[C@H]2[C@@H]3[C@H]([C@@H]1[C@@H]4[C@H]2C(=NO4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)N(C3=O)CC(=O)[O-]
InChI: InChI=1S/C18H15N3O7/c22-11(23)6-20-17(24)12-9-5-10(13(12)18(20)25)16-14(9)15(19-28-16)7-2-1-3-8(4-7)21(26)27/h1-4,9-10,12-14,16H,5-6H2,(H,22,23)/p-1/t9-,10+,12+,13-,14+,16+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@H]3CCC4=CC=CC=C4C3=NN2CCOC(=O)C5CC5
InChI: InChI=1S/C24H26N2O3/c1-28-19-11-8-17(9-12-19)23-21-13-10-16-4-2-3-5-20(16)22(21)25-26(23)14-15-29-24(27)18-6-7-18/h2-5,8-9,11-12,18,21,23H,6-7,10,13-15H2,1H3/t21-,23-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@]3(C(=[NH+]C([C@@]3(C4=C([NH2+]2)CCCC4)C#N)(OC)OC)N)C#N
InChI: InChI=1S/C22H25N5O3/c1-28-15-10-8-14(9-11-15)18-20(12-23)19(25)27-22(29-2,30-3)21(20,13-24)16-6-4-5-7-17(16)26-18/h8-11,18,26H,4-7H2,1-3H3,(H2,25,27)/p+2/t18-,20+,21+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@@H](C2=C(N(C(=S)S2)C3=CC=CC=C3)OC1=O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C21H18N2O4S2/c1-12(24)22-17-16(13-8-10-15(26-2)11-9-13)18-19(27-20(17)25)23(21(28)29-18)14-6-4-3-5-7-14/h3-11,16-17H,1-2H3,(H,22,24)/t16-,17+/m0/s1
SMILES: CC[C@@H]1[C@H](C2=CC\3=NC(=C(/C3=C(/C)\[O-])C)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=NCCCNC)[O-])CC(=O)OC)CCC(=O)NCC(CO)O)C)C.[Pd+2]
InChI: InChI=1S/C42H57N7O7.Pd/c1-9-27-21(2)30-18-35-38(25(6)51)23(4)32(47-35)16-31-22(3)28(11-12-36(53)45-19-26(52)20-50)40(48-31)29(15-37(54)56-8)41-39(42(55)44-14-10-13-43-7)24(5)33(49-41)17-34(27)46-30;/h16-18,21-22,26-28,43,46,50-52H,9-15,19-20H2,1-8H3,(H,44,55)(H,45,53);/q;+2/p-2/b30-18?,31-16?,34-17?,38-25+,41-29?;/t21-,22+,26?,27-,28+;/m1./s1
SMILES: C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C5=NC[C@](CC5)(C)O
InChI: InChI=1S/C27H43NO2/c1-17(24-11-12-25(2,30)16-28-24)21-7-8-22-20-6-5-18-15-19(29)9-13-26(18,3)23(20)10-14-27(21,22)4/h5,17,19-23,29-30H,6-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,25-,26+,27-/m1/s1
SMILES: C[C@@H](C(=O)O[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C18H26N2O7S/c1-10(20-16(22)13-5-3-4-6-14(13)17(20)23)18(24)27-11(2)15(21)19-12-7-8-28(25,26)9-12/h10-14H,3-9H2,1-2H3,(H,19,21)/t10-,11+,12+,13-,14+/m0/s1
SMILES: CC1=C(SC(=C1C(=O)OC)N2C(=O)[C@H]3[C@@H](C2=O)ON=C3C4=CC=C(C=C4)F)C
InChI: InChI=1S/C19H15FN2O5S/c1-8-9(2)28-18(12(8)19(25)26-3)22-16(23)13-14(21-27-15(13)17(22)24)10-4-6-11(20)7-5-10/h4-7,13,15H,1-3H3/t13-,15+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]\4([C@H]([C@@H]3CC=C2C1)C/C(=C\C5=CC(=C(C(=C5)OC)OC)OC)/C4=N\O)C)C
InChI: InChI=1S/C31H41NO6/c1-18(33)38-22-9-11-30(2)21(17-22)7-8-23-24(30)10-12-31(3)25(23)16-20(29(31)32-34)13-19-14-26(35-4)28(37-6)27(15-19)36-5/h7,13-15,22-25,34H,8-12,16-17H2,1-6H3/b20-13+,32-29+/t22-,23+,24-,25-,30-,31-/m0/s1
SMILES: CCCCN1C2=C(C(=O)N(C1=O)CCCC)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NC)O)O
InChI: InChI=1S/C19H29N5O6/c1-4-6-8-22-16-11(17(28)23(19(22)29)9-7-5-2)21-10-24(16)18-13(26)12(25)14(30-18)15(27)20-3/h10,12-14,18,25-26H,4-9H2,1-3H3,(H,20,27)/t12-,13+,14-,18+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](C(=C(N2[C@]1(OCC2)C)C)C(=O)OC)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C20H24N2O7/c1-5-28-19(24)17-16(13-6-8-14(9-7-13)22(25)26)15(18(23)27-4)12(2)21-10-11-29-20(17,21)3/h6-9,16-17H,5,10-11H2,1-4H3/t16-,17-,20+/m1/s1
SMILES: CCN(CC)[C@@H]1[C@H](O[C@H]([C@H]1O)N2C=NC3=C(N=CN=C32)NC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)OC)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC
InChI: InChI=1S/C54H54N6O5/c1-5-59(6-2)48-46(35-64-54(41-23-15-9-16-24-41,42-25-17-10-18-26-42)43-29-33-45(63-4)34-30-43)65-52(49(48)61)60-37-57-47-50(55-36-56-51(47)60)58-53(38-19-11-7-12-20-38,39-21-13-8-14-22-39)40-27-31-44(62-3)32-28-40/h7-34,36-37,46,48-49,52,61H,5-6,35H2,1-4H3,(H,55,56,58)/t46-,48-,49+,52-/m1/s1
SMILES: CC1=C[C@H]([C@H]2[C@@H]3C[C@H]([C@H]2[C@H]1O)C=C3)O
InChI: InChI=1S/C12H16O2/c1-6-4-9(13)10-7-2-3-8(5-7)11(10)12(6)14/h2-4,7-14H,5H2,1H3/t7-,8+,9+,10+,11+,12-/m0/s1