EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC=CC(=C6O)CC=C)Cl)C)Cl
InChI: InChI=1S/C32H28Cl2N2O6/c1-4-6-18-7-5-8-22(26(18)38)25-20-13-14-21-24(23(20)15-31(33)29(41)35(3)30(42)32(25,31)34)28(40)36(27(21)39)19-11-9-17(10-12-19)16(2)37/h4-5,7-13,21,23-25,38H,1,6,14-15H2,2-3H3/t21-,23+,24-,25+,31+,32-/m0/s1
SMILES: C=C[C@@H]([C@H]1C(=O)O[C@]2(CCC[C@@H](O2)CSC3=CC=CC=C3)[C@]4(O1)CCC[C@@H](O4)CSC5=CC=CC=C5)O
InChI: InChI=1S/C29H34O6S2/c1-2-25(30)26-27(31)35-29(18-10-12-22(33-29)20-37-24-15-7-4-8-16-24)28(34-26)17-9-11-21(32-28)19-36-23-13-5-3-6-14-23/h2-8,13-16,21-22,25-26,30H,1,9-12,17-20H2/t21-,22-,25+,26+,28-,29-/m1/s1
SMILES: C/C=C(/C1=NC(=C(O1)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C2=NC(=C(O2)C)C(=O)N[C@@H](CO)C(=O)OC)C(C)(C)O)\NC(=O)[C@@H]3[C@H](OC(N3C(=O)OCC4=CC=CC=C4)(C)C)C
InChI: InChI=1S/C42H56N8O16/c1-10-24(43-35(57)30-22(4)66-42(7,8)50(30)40(60)63-19-23-14-12-11-13-15-23)37-47-28(20(2)64-37)33(55)44-25(16-51)32(54)49-31(41(5,6)61)36(58)45-26(17-52)38-48-29(21(3)65-38)34(56)46-27(18-53)39(59)62-9/h10-15,22,25-27,30-31,51-53,61H,16-19H2,1-9H3,(H,43,57)(H,44,55)(H,45,58)(H,46,56)(H,49,54)/b24-10-/t22-,25+,26+,27+,30+,31-/m1/s1
SMILES: CCCCCCCCCCCCCC[C@@H]1[C@@H](OC(O1)(C)C)[C@@H](C2=NC=CS2)O
InChI: InChI=1S/C23H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-21(27-23(2,3)26-19)20(25)22-24-17-18-28-22/h17-21,25H,4-16H2,1-3H3/t19-,20+,21-/m1/s1
SMILES: [3H]C([C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2N=C(N=C3OC)N)O)O
InChI: InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1/i3T/t3?,5-,6+,7+
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H](CC[C@@]2(CC3=C1N=C(S3)NS(=O)(=O)C4=C(C=CC(=C4)OC)OC)C)[C@H](C)C(=O)N5CCSCC5)O
InChI: InChI=1S/C28H39N3O6S3/c1-16(26(33)31-10-12-38-13-11-31)19-8-9-28(3)15-21-24(17(2)23(28)25(19)32)29-27(39-21)30-40(34,35)22-14-18(36-4)6-7-20(22)37-5/h6-7,14,16-17,19,23,25,32H,8-13,15H2,1-5H3,(H,29,30)/t16-,17-,19-,23+,25-,28+/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)N3CC[C@@H]4CCCC[C@H]4C3
InChI: InChI=1S/C21H29N5OS/c1-15(2)16-7-9-19(10-8-16)26-21(22-23-24-26)28-14-20(27)25-12-11-17-5-3-4-6-18(17)13-25/h7-10,15,17-18H,3-6,11-14H2,1-2H3/t17-,18-/m0/s1
SMILES: C1CCC2=C(C1)C3=CC(=C(C=C3OC2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl
InChI: InChI=1S/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17-,19-/m1/s1
SMILES: C[C@]1(CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-])NC(=O)CC[NH+](C)C
InChI: InChI=1S/C10H20N2O6S2/c1-10(11-9(13)4-5-12(2)3)7-19(14,15)6-8(10)20(16,17)18/h8H,4-7H2,1-3H3,(H,11,13)(H,16,17,18)/t8-,10+/m0/s1
SMILES: CC[C@H]([C@H](C)[C@H]1[C@H]([C@@H](O[C@H](O1)C2=CC=C(C=C2)OC)[C@H](C)C[C@H](C)[C@H]3[C@H]([C@H](OC(O3)(C)C)[C@@H](C)C(=O)N4[C@@H](COC4=O)CC5=CC=CC=C5)C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C48H75NO9Si/c1-16-39(58-59(14,15)47(8,9)10)31(4)42-32(5)40(54-45(55-42)36-22-24-38(52-13)25-23-36)29(2)26-30(3)41-33(6)43(57-48(11,12)56-41)34(7)44(50)49-37(28-53-46(49)51)27-35-20-18-17-19-21-35/h17-25,29-34,37,39-43,45H,16,26-28H2,1-15H3/t29-,30+,31+,32+,33-,34-,37-,39-,40+,41+,42+,43+,45-/m1/s1
SMILES: C[C@@]12C[C@H]3[C@]4(C56[C@H]1C(=O)C(O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C
InChI: InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17-,18-,22-,23-,24-,25-,26+,27?,28?/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI: InChI=1S/C32H45N3O4S.C10H13N5O4/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t22-,23+,26-,27-,29+;6-,7+,8+/m00/s1
SMILES: CCO[C@@H]1CC2=C([C@@H]1N3CCN(C[C@@H]3C)C4(CCN(CC4)C(=O)C5=C(N=CN=C5C)C)C)C=CC(=C2)C(F)(F)F.Cl
InChI: InChI=1S/C30H40F3N5O2.ClH/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4;/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3;1H/t19-,25+,27-;/m0./s1
SMILES: C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](S3)CO)O)O)F)N
InChI: InChI=1S/C10H12FN5O3S/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1
SMILES: C1C[C@H](CC=C1)[C@@H]2[C@H]3CC=C[C@H]3C4=C(N2)C(=CC(=C4[N+](=O)[O-])Cl)O
InChI: InChI=1S/C18H19ClN2O3/c19-13-9-14(22)17-15(18(13)21(23)24)11-7-4-8-12(11)16(20-17)10-5-2-1-3-6-10/h1-2,4,7,9-12,16,20,22H,3,5-6,8H2/t10-,11+,12-,16+/m0/s1
SMILES: C1CCC(=CC1)C#CC2=CC3=C(C=C2)NC(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC9=NC1=CC=CC=C1N9
InChI: InChI=1S/C51H45N5O6/c57-27-28-61-37-20-12-19-36(30-37)47-51(38-29-33(25-26-39(38)55-50(51)60)24-23-32-13-4-1-5-14-32)43(48(58)52-31-42-53-40-21-10-11-22-41(40)54-42)45-49(59)62-46(35-17-8-3-9-18-35)44(56(45)47)34-15-6-2-7-16-34/h2-3,6-13,15-22,25-26,29-30,43-47,57H,1,4-5,14,27-28,31H2,(H,52,58)(H,53,54)(H,55,60)/t43-,44-,45-,46+,47+,51-/m0/s1
SMILES: C1CNC[C@H]([C@H]1C(=O)NO)CS(=O)(=O)C2=CC=C(C=C2)OC3=CC(=CC=C3)Cl
InChI: InChI=1S/C19H21ClN2O5S/c20-14-2-1-3-16(10-14)27-15-4-6-17(7-5-15)28(25,26)12-13-11-21-9-8-18(13)19(23)22-24/h1-7,10,13,18,21,24H,8-9,11-12H2,(H,22,23)/t13-,18-/m0/s1
SMILES: C/C(=C\C(=O)C)/N1[C@H]([C@H]2CCC3=C(C2=N1)C=CC(=C3)OC)C4=CC(=CC=C4)F
InChI: InChI=1S/C23H23FN2O2/c1-14(11-15(2)27)26-23(17-5-4-6-18(24)12-17)21-9-7-16-13-19(28-3)8-10-20(16)22(21)25-26/h4-6,8,10-13,21,23H,7,9H2,1-3H3/b14-11+/t21-,23-/m0/s1
SMILES: CC(=O)O[C@@H]1COC([C@@H]([C@H]1OC(=O)C)OC(=O)C)N=C=S
InChI: InChI=1S/C12H15NO7S/c1-6(14)18-9-4-17-12(13-5-21)11(20-8(3)16)10(9)19-7(2)15/h9-12H,4H2,1-3H3/t9-,10+,11-,12?/m1/s1
SMILES: COC1=C(C=C2C(=C1)C(=O)NC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)OC
InChI: InChI=1S/C15H18N2O8/c1-23-8-3-6-7(4-9(8)24-2)17(15(22)16-13(6)21)14-12(20)11(19)10(5-18)25-14/h3-4,10-12,14,18-20H,5H2,1-2H3,(H,16,21,22)/t10-,11-,12-,14-/m1/s1
SMILES: COC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)N)OC)OC)OC
InChI: InChI=1S/C16H25NO6/c1-18-9-12-13(19-2)14(20-3)15(21-4)16(23-12)22-11-7-5-10(17)6-8-11/h5-8,12-16H,9,17H2,1-4H3/t12-,13+,14+,15-,16-/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H]([C@@H]([C@@H]([C@@H]6OS(=O)(=O)O)O)O)O)C)O)C)C)OC1
InChI: InChI=1S/C27H44O10S/c1-13-5-10-27(35-12-13)14(2)19-18(36-27)11-17-15-6-9-26(31)23(37-38(32,33)34)21(29)20(28)22(30)25(26,4)16(15)7-8-24(17,19)3/h13-23,28-31H,5-12H2,1-4H3,(H,32,33,34)/t13-,14+,15-,16+,17+,18?,19?,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)/C=C/Br
InChI: InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1
SMILES: C[C@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)SCCCl)O
InChI: InChI=1S/C29H31ClO10S/c1-12-24(32)18(41-8-7-30)9-19(39-12)40-17-11-29(37,13(2)31)10-15-21(17)28(36)23-22(26(15)34)25(33)14-5-4-6-16(38-3)20(14)27(23)35/h4-6,12,17-19,24,32,34,36-37H,7-11H2,1-3H3/t12-,17-,18+,19-,24+,29-/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](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC)O)C)OC(=O)C
InChI: InChI=1S/C46H51NO13/c1-25-30(59-42(54)35(50)34(27-16-10-7-11-17-27)47-40(52)28-18-12-8-13-19-28)23-46(55)39(60-41(53)29-20-14-9-15-21-29)37-44(5,31(49)22-32-45(37,56-6)24-57-32)38(51)36(58-26(2)48)33(25)43(46,3)4/h7-21,30-32,34-37,39,49-50,55H,22-24H2,1-6H3,(H,47,52)/t30-,31-,32+,34-,35+,36+,37-,39-,44+,45-,46+/m0/s1
SMILES: CC(=O)C(=O)[C@@]12CC[C@@H](O1)[C@@H]3[C@@]2(C(=O)OC3)C
InChI: InChI=1S/C12H14O5/c1-6(13)9(14)12-4-3-8(17-12)7-5-16-10(15)11(7,12)2/h7-8H,3-5H2,1-2H3/t7-,8-,11-,12-/m1/s1
SMILES: C1[C@H]([C@@H]([C@H](C1=O)SCCCSCC(=O)O)/C=C/C(CC2=CC=CC=C2)O)CO
InChI: InChI=1S/C21H28O5S2/c22-13-16-12-19(24)21(28-10-4-9-27-14-20(25)26)18(16)8-7-17(23)11-15-5-2-1-3-6-15/h1-3,5-8,16-18,21-23H,4,9-14H2,(H,25,26)/b8-7+/t16-,17?,18-,21+/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC3=C(C=CC=C3Cl)Cl
InChI: InChI=1S/C17H15Cl2NO4/c18-13-6-3-7-14(19)12(13)9-24-15(21)8-20-16(22)10-4-1-2-5-11(10)17(20)23/h1-3,6-7,10-11H,4-5,8-9H2/t10-,11+
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@@H]4C5)C)OC)C)[C@@H](CC=C(C)C)S(=O)(=O)C6=CC=CC=C6
InChI: InChI=1S/C34H50O3S/c1-22(2)12-15-30(38(35,36)25-10-8-7-9-11-25)23(3)27-13-14-28-26-20-31(37-6)34-21-24(34)16-19-33(34,5)29(26)17-18-32(27,28)4/h7-12,23-24,26-31H,13-21H2,1-6H3/t23-,24+,26-,27+,28-,29-,30+,31+,32+,33+,34-/m0/s1
SMILES: CCCN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)O)OCC=C)CCCCO)CCCCO)S(=O)(=O)C5=CC=CC6=C5N=CC=C6
InChI: InChI=1S/C40H51N3O8S/c1-4-20-43(52(47,48)35-16-10-13-27-14-11-19-41-39(27)35)36-26-33(42-49-3)31-24-28(12-6-8-21-44)30(15-7-9-22-45)37-32-25-29(46)17-18-34(32)51-40(36,38(31)37)50-23-5-2/h5,10-11,13-14,16-19,24-25,28,30,36-38,44-46H,2,4,6-9,12,15,20-23,26H2,1,3H3/t28-,30+,36-,37+,38+,40+/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1C(=C2SCCCS2)[C@@H]3[C@H](O1)OC(O3)(C)C
InChI: InChI=1S/C21H38O4S2Si/c1-13(2)28(14(3)4,15(5)6)22-12-16-17(20-26-10-9-11-27-20)18-19(23-16)25-21(7,8)24-18/h13-16,18-19H,9-12H2,1-8H3/t16-,18-,19-/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC3=C(CCCC3)C=C2)C(=O)[O-]
InChI: InChI=1S/C18H23NO3/c20-17(15-7-3-4-8-16(15)18(21)22)19-14-10-9-12-5-1-2-6-13(12)11-14/h9-11,15-16H,1-8H2,(H,19,20)(H,21,22)/p-1/t15-,16+/m1/s1
SMILES: COC(=O)N1C2=CC=CC=C2[C@@]3([C@]14CC[C@@]5(C[C@H]4C(=O)O3)C=CCN5)CCOS(=O)(=O)C
InChI: InChI=1S/C22H26N2O7S/c1-29-19(26)24-17-7-4-3-6-15(17)22(11-13-30-32(2,27)28)21(24)10-9-20(8-5-12-23-20)14-16(21)18(25)31-22/h3-8,16,23H,9-14H2,1-2H3/t16-,20+,21+,22+/m0/s1
SMILES: C[C@@H]1[C@@H]2CCC(=C3C=C[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C
InChI: InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h6-7,9,11-13,17H,4-5H2,1-3H3/t9-,11+,12+,13+,15-/m1/s1
SMILES: CC[C@H]1C[C@H]2[C@@H]3CC[C@]4(CC5(CCC4=C3[C@H](C[C@@]2(C1=O)C)C6=CC=C(C=C6)N(C)C)OCC(CO5)(C)C)O
InChI: InChI=1S/C33H47NO4/c1-7-21-16-27-24-12-14-32(36)18-33(37-19-30(2,3)20-38-33)15-13-26(32)28(24)25(17-31(27,4)29(21)35)22-8-10-23(11-9-22)34(5)6/h8-11,21,24-25,27,36H,7,12-20H2,1-6H3/t21-,24-,25+,27-,31-,32+/m0/s1
SMILES: CC12C[C@H](C(O1)[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)O
InChI: InChI=1S/C17H13F3N2O4/c1-16-5-10(23)13(26-16)11-12(16)15(25)22(14(11)24)8-3-2-7(6-21)9(4-8)17(18,19)20/h2-4,10-13,23H,5H2,1H3/t10-,11+,12+,13?,16?/m1/s1
SMILES: CCCCC1=CN(N=N1)C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N4CCOCC4
InChI: InChI=1S/C19H31N5O2/c1-2-3-4-16-12-24(21-20-16)13-17-11-15-5-6-23(17)14-18(15)19(25)22-7-9-26-10-8-22/h12,15,17-18H,2-11,13-14H2,1H3/t15-,17-,18+/m1/s1
SMILES: C[C@]12CC[C@H](C1)C([C@H]2OC(=O)C3=CC=CC=C3C(=O)O)(C)C
InChI: InChI=1S/C18H22O4/c1-17(2)11-8-9-18(3,10-11)16(17)22-15(21)13-7-5-4-6-12(13)14(19)20/h4-7,11,16H,8-10H2,1-3H3,(H,19,20)/t11-,16-,18+/m1/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)NC3=CC=CC=C3Br)C(=O)O
InChI: InChI=1S/C15H14BrNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)/t8-,9+,12-,13+/m1/s1
SMILES: CC[C@@H]1COC(=O)N1[C@H]2C[C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)O)OC(C)(C)C
InChI: InChI=1S/C22H33NO6/c1-5-16-13-27-21(25)23(16)19-11-17(29-22(2,3)4)20(24)18(28-19)14-26-12-15-9-7-6-8-10-15/h6-10,16-20,24H,5,11-14H2,1-4H3/t16-,17-,18-,19-,20+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2[C@@H](CC(O2)OCC3=CC=CC=C3)OC1=O
InChI: InChI=1S/C19H28O5Si/c1-19(2,3)25(4,5)24-17-16-14(22-18(17)20)11-15(23-16)21-12-13-9-7-6-8-10-13/h6-10,14-17H,11-12H2,1-5H3/t14-,15?,16+,17-/m1/s1
SMILES: CO[C@H]1[C@@H]([C@@H]2[C@H](C[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)NP(=O)(O2)C7=CC=CC=C7)[C@H](O1)COCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C55H60NO10P/c1-58-55-54(63-37-44-28-16-6-17-29-44)51-46(48(65-55)38-59-33-40-20-8-2-9-21-40)32-47-50(56-67(57,66-51)45-30-18-7-19-31-45)53(62-36-43-26-14-5-15-27-43)52(61-35-42-24-12-4-13-25-42)49(64-47)39-60-34-41-22-10-3-11-23-41/h2-31,46-55H,32-39H2,1H3,(H,56,57)/t46-,47+,48-,49-,50+,51+,52+,53-,54-,55-,67?/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5CCN(CC5)CC6=CC=CC=C6)C7=C(C=C(C=C7)OCC8=CC=CC=C8)O
InChI: InChI=1S/C42H40N2O6/c1-25-20-35(45)34-22-33-30(37(39(34)40(25)47)31-13-12-29(21-36(31)46)50-24-27-10-6-3-7-11-27)14-15-32-38(33)42(49)44(41(32)48)28-16-18-43(19-17-28)23-26-8-4-2-5-9-26/h2-14,20-21,28,32-33,37-38,46H,15-19,22-24H2,1H3/t32-,33+,37+,38-/m0/s1
SMILES: COC(=O)[C@H]1[C@H](C(=C(NC1=O)SC)C#N)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C15H13ClN2O3S/c1-21-15(20)12-11(8-3-5-9(16)6-4-8)10(7-17)14(22-2)18-13(12)19/h3-6,11-12H,1-2H3,(H,18,19)/t11-,12-/m0/s1
SMILES: CCOC(=O)[C@@]12[C@H]3[C@H](C(=O)N(C3=O)C)[C@]4(O1)C(=O)OC[C@H](N4C2=O)C5=CC=CC=C5
InChI: InChI=1S/C20H18N2O8/c1-3-28-17(26)19-12-13(15(24)21(2)14(12)23)20(30-19)18(27)29-9-11(22(20)16(19)25)10-7-5-4-6-8-10/h4-8,11-13H,3,9H2,1-2H3/t11-,12-,13+,19-,20-/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)NC(=O)CCC(=O)O)CN(C)CC4=CC=CC=C4
InChI: InChI=1S/C31H36N2O6/c1-21-27(19-33(2)18-22-6-4-3-5-7-22)38-31(39-30(21)24-10-8-23(20-34)9-11-24)25-12-14-26(15-13-25)32-28(35)16-17-29(36)37/h3-15,21,27,30-31,34H,16-20H2,1-2H3,(H,32,35)(H,36,37)/t21-,27+,30+,31+/m0/s1
SMILES: C/C/1=C/[C@H]([C@H]2[C@H](CC(=C)[C@@H](CC1)O)OC(=O)C2=C)O
InChI: InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-/t11-,12-,13+,14+/m1/s1
SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC4=C1C=CC5=C4[C@H]6[C@H](O6)[C@@H]([C@H]5O)O
InChI: InChI=1S/C23H18O3/c1-11-13-7-6-12-4-2-3-5-15(12)17(13)10-18-14(11)8-9-16-19(18)22-23(26-22)21(25)20(16)24/h2-10,20-25H,1H3/t20-,21+,22-,23+/m0/s1
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5C[C@H](C(C(O5)C)O)N(C)C)O
InChI: InChI=1S/C30H35NO11/c1-6-30(39)11-18(42-19-10-15(31(3)4)25(34)12(2)41-19)20-13(24(30)29(38)40-5)9-14-21(27(20)36)28(37)23-17(33)8-7-16(32)22(23)26(14)35/h7-9,12,15,18-19,24-25,32-34,36,39H,6,10-11H2,1-5H3/t12?,15-,18+,19?,24+,25?,30-/m1/s1
SMILES: C[C@]12CC[C@@H]3C4=C(CC[C@]35[C@]1(C5)CC[C@H]2O)C=C(C=C4)OC
InChI: InChI=1S/C20H26O2/c1-18-8-6-16-15-4-3-14(22-2)11-13(15)5-9-19(16)12-20(18,19)10-7-17(18)21/h3-4,11,16-17,21H,5-10,12H2,1-2H3/t16-,17-,18-,19-,20+/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C2=CC=CC=C2NC(=O)CCl)C(C)C
InChI: InChI=1S/C19H26ClNO3/c1-12(2)14-9-8-13(3)10-17(14)24-19(23)15-6-4-5-7-16(15)21-18(22)11-20/h4-7,12-14,17H,8-11H2,1-3H3,(H,21,22)/t13-,14+,17+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)Cl)SC2=CC=CC=C2)OC(=O)C
InChI: InChI=1S/C26H32ClNO12S/c1-13(29)28-20-22(21(38-16(4)32)19(37-15(3)31)12-36-14(2)30)40-26(27,25(34)35-6)24(23(20)39-17(5)33)41-18-10-8-7-9-11-18/h7-11,19-24H,12H2,1-6H3,(H,28,29)/t19-,20+,21-,22-,23-,24+,26+/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)OC6=CC=CC(=C6)C=O)CCCCO)CCCCO)N(CC7=CC=C(C=C7)F)C(=O)OCCOCC8=CC=CC=C8
InChI: InChI=1S/C58H63FN2O10/c1-2-30-68-58-54(61(37-41-22-24-46(59)25-23-41)57(65)67-32-31-66-39-42-14-5-3-6-15-42)36-52(60-69-40-43-16-7-4-8-17-43)50-34-45(19-9-11-28-62)49(21-10-12-29-63)55(56(50)58)51-35-48(26-27-53(51)71-58)70-47-20-13-18-44(33-47)38-64/h2-8,13-18,20,22-27,33-35,38,45,49,54-56,62-63H,1,9-12,19,21,28-32,36-37,39-40H2/t45-,49+,54-,55+,56+,58+/m0/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]3COC(=O)CC4=CC=C(CC(=O)NC5=CC=C([C@H]3C2)C=C5)C=C4
InChI: InChI=1S/C25H28N2O3/c1-27-20-10-11-23(27)22-15-30-25(29)13-17-4-2-16(3-5-17)12-24(28)26-19-8-6-18(7-9-19)21(22)14-20/h2-9,20-23H,10-15H2,1H3,(H,26,28)/t20-,21+,22-,23+/m0/s1
SMILES: CC([C@@H]1[C@H](N(C1=O)C(=C(C)C)C(=O)OC)S(=O)C(=C)COC(=O)N)OC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C23H27N3O11S/c1-12(2)18(21(28)34-5)25-19(27)17(20(25)38(33)13(3)10-35-22(24)29)14(4)37-23(30)36-11-15-6-8-16(9-7-15)26(31)32/h6-9,14,17,20H,3,10-11H2,1-2,4-5H3,(H2,24,29)/t14?,17-,20+,38?/m0/s1
SMILES: C[C@]12CCC3C4CCC(=O)C(=C4CCC3[C@]15C[C@@H]5C[C@H]2O)Cl
InChI: InChI=1S/C19H25ClO2/c1-18-7-6-12-11-3-5-15(21)17(20)13(11)2-4-14(12)19(18)9-10(19)8-16(18)22/h10-12,14,16,22H,2-9H2,1H3/t10-,11?,12?,14?,16+,18+,19+/m0/s1
SMILES: CC(CCCC(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI: InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20?,23-,24+,25?,27+/m0/s1
SMILES: C1C[C@H]([C@H]([C@H]([C@@H]1OCC2=CC=CC=C2)O)O)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H22O5/c21-18-16(24-13-14-7-3-1-4-8-14)11-12-17(19(18)22)25-20(23)15-9-5-2-6-10-15/h1-10,16-19,21-22H,11-13H2/t16-,17-,18+,19-/m1/s1
SMILES: C1C[C@H]2COC(=O)N2[C@@H](C1)OC[C@@H]3C[C@@H]3C4=CC=CC=C4
InChI: InChI=1S/C17H21NO3/c19-17-18-14(11-21-17)7-4-8-16(18)20-10-13-9-15(13)12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11H2/t13-,14-,15+,16+/m0/s1
SMILES: C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2C3=C(C4=CC=CC=C4N3)CCO
InChI: InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/p+1/t13-,14+,18-/m0/s1
SMILES: CC1=CN(C(=O)NC1=S)[C@H]2C[C@@H]([C@H](O2)CO)OC(=O)CCC(=O)C
InChI: InChI=1S/C15H20N2O6S/c1-8-6-17(15(21)16-14(8)24)12-5-10(11(7-18)22-12)23-13(20)4-3-9(2)19/h6,10-12,18H,3-5,7H2,1-2H3,(H,16,21,24)/t10-,11+,12+/m0/s1
SMILES: CONC1=C2C(=NC(=N1)C#CC3=CC=C(C=C3)F)N(C=N2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C19H18FN5O5/c1-29-24-17-14-18(23-13(22-17)7-4-10-2-5-11(20)6-3-10)25(9-21-14)19-16(28)15(27)12(8-26)30-19/h2-3,5-6,9,12,15-16,19,26-28H,8H2,1H3,(H,22,23,24)/t12-,15-,16-,19-/m1/s1
SMILES: C[C@H](CC1=CC=CC=C1)[C@@H](CCC[C@@]23[C@@H]([C@H]([C@@](O2)([C@]([C@H](O3)CO[Si](C)(C)C(C)(C)C)(C#C[Si](C)(C)C)O)CO[Si](C)(C)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI: InChI=1S/C53H92O11Si3/c1-37(34-38-28-25-24-26-29-38)39(60-43(54)46(2,3)4)30-27-31-53-42(62-45(56)48(8,9)10)41(61-44(55)47(5,6)7)52(64-53,36-59-67(22,23)50(14,15)16)51(57,32-33-65(17,18)19)40(63-53)35-58-66(20,21)49(11,12)13/h24-26,28-29,37,39-42,57H,27,30-31,34-36H2,1-23H3/t37-,39-,40-,41-,42-,51-,52-,53+/m1/s1
SMILES: CO[C@@]12[C@@H](C3=C(N1C[C@H]4[C@@H]2N4C(=O)OCC=C)C(=O)C(=C)C5(C3=O)OCCO5)COC(=O)N
InChI: InChI=1S/C21H23N3O9/c1-4-5-30-19(28)24-12-8-23-14-13(11(9-31-18(22)27)20(23,29-3)16(12)24)17(26)21(10(2)15(14)25)32-6-7-33-21/h4,11-12,16H,1-2,5-9H2,3H3,(H2,22,27)/t11-,12+,16+,20-,24?/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC)CCC4=CC(=O)O[C@H](C[C@]34C)O
InChI: InChI=1S/C20H30O4/c1-19-9-8-15-13(14(19)6-7-16(19)23-3)5-4-12-10-17(21)24-18(22)11-20(12,15)2/h10,13-16,18,22H,4-9,11H2,1-3H3/t13-,14-,15-,16-,18+,19-,20-/m0/s1
SMILES: C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)O)O)O)C3=CC(=C(C=C3)O)O)O
InChI: InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m0/s1
SMILES: C[C@@H](C1=CC(=CC=C1)Cl)NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C19H23ClN2O3/c1-12(13-5-4-6-14(20)11-13)21-17(23)9-10-22-18(24)15-7-2-3-8-16(15)19(22)25/h4-6,11-12,15-16H,2-3,7-10H2,1H3,(H,21,23)/t12-,15-,16+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CN(C)CC3=CC(=CC=C3)F
InChI: InChI=1S/C19H24FN3O3/c1-13-6-3-4-9-16(13)23-18(25)17(24)22(19(23)26)12-21(2)11-14-7-5-8-15(20)10-14/h5,7-8,10,13,16H,3-4,6,9,11-12H2,1-2H3/t13-,16+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1[NH2+][C@@H](C)C(=O)NC2=CC=CC=C2C#N
InChI: InChI=1S/C17H23N3O/c1-12-7-3-5-9-15(12)19-13(2)17(21)20-16-10-6-4-8-14(16)11-18/h4,6,8,10,12-13,15,19H,3,5,7,9H2,1-2H3,(H,20,21)/p+1/t12-,13-,15+/m0/s1
SMILES: COC/C=C/CCCC[C@@H]1[C@H]([C@@H](CC1=O)O)C#C[C@H](COC2=CC=CC=C2)O
InChI: InChI=1S/C23H30O5/c1-27-15-9-4-2-3-8-12-20-21(23(26)16-22(20)25)14-13-18(24)17-28-19-10-6-5-7-11-19/h4-7,9-11,18,20-21,23-24,26H,2-3,8,12,15-17H2,1H3/b9-4+/t18-,20-,21-,23-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@H]([C@H]2CC(=O)NCC3=CC=C(C=C3)OC)O)(C)CO)O
InChI: InChI=1S/C23H35NO5/c1-22-11-10-20(27)23(2,14-25)19(22)9-8-18(26)17(22)12-21(28)24-13-15-4-6-16(29-3)7-5-15/h4-7,17-20,25-27H,8-14H2,1-3H3,(H,24,28)/t17-,18-,19+,20-,22+,23+/m1/s1
SMILES: CC(C)(C)C(=O)O[C@@H]1[C@H]([C@@H]2[C@@H](CO[C@@H](O2)C3=CC=CC=C3)O[C@H]1SC4=CC=CC=C4)OCC5=CC=C(C=C5)OC
InChI: InChI=1S/C32H36O7S/c1-32(2,3)31(33)39-28-27(35-19-21-15-17-23(34-4)18-16-21)26-25(37-30(28)40-24-13-9-6-10-14-24)20-36-29(38-26)22-11-7-5-8-12-22/h5-18,25-30H,19-20H2,1-4H3/t25-,26+,27+,28-,29+,30+/m1/s1
SMILES: CCSC1([C@]2(C=C(N[C@@H]([C@]2(C(=N1)N)C#N)C3=CC=CC=C3)C)C#N)SCC
InChI: InChI=1S/C20H23N5S2/c1-4-26-20(27-5-2)18(12-21)11-14(3)24-16(15-9-7-6-8-10-15)19(18,13-22)17(23)25-20/h6-11,16,24H,4-5H2,1-3H3,(H2,23,25)/t16-,18-,19+/m1/s1
SMILES: CN1CC[C@]23[C@@H]4C5(C=C[C@]2([C@H]1CC6=C3C(=C(C=C6)OC)O4)C7=C5C(=C(C=C7O)SC[C@H](C(=O)O)N)O)OC
InChI: InChI=1S/C28H30N2O7S/c1-30-9-8-27-19-13-4-5-16(35-2)23(19)37-25(27)28(36-3)7-6-26(27,18(30)10-13)20-15(31)11-17(22(32)21(20)28)38-12-14(29)24(33)34/h4-7,11,14,18,25,31-32H,8-10,12,29H2,1-3H3,(H,33,34)/t14-,18-,25-,26+,27+,28?/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI: InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H]3C(=O)OC[C@@H](N3[C@@H](O2)C4=CC=C(C=C4)OC)C5=CC=CC=C5
InChI: InChI=1S/C26H25NO5/c1-29-20-12-8-18(9-13-20)24-23-26(28)31-16-22(17-6-4-3-5-7-17)27(23)25(32-24)19-10-14-21(30-2)15-11-19/h3-15,22-25H,16H2,1-2H3/t22-,23+,24-,25+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)OC(=O)C(F)(F)F)F)C
InChI: InChI=1S/C26H30F4O7/c1-13-9-18-17-6-5-15-10-16(32)7-8-22(15,3)24(17,27)20(37-21(34)26(28,29)30)11-23(18,4)25(13,35)19(33)12-36-14(2)31/h7-8,10,13,17-18,20,35H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,20+,22+,23+,24+,25+/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=C(C=C4)O)F)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCC7=CC=C(C=C7)O
InChI: InChI=1S/C34H26Cl2F2N2O6/c35-33-16-24-22(10-11-23-27(24)30(44)39(29(23)43)14-13-17-1-8-21(41)9-2-17)28(18-3-12-26(42)25(38)15-18)34(33,36)32(46)40(31(33)45)20-6-4-19(37)5-7-20/h1-10,12,15,23-24,27-28,41-42H,11,13-14,16H2/t23-,24+,27-,28-,33+,34-/m0/s1
SMILES: C1C[C@@H]([C@@H](C1)NC(=O)C(=O)NC2=NC=C(C=C2)Cl)NC(=O)C3=CC=C(C=C3)N4C=CC=CC4=O
InChI: InChI=1S/C24H22ClN5O4/c25-16-9-12-20(26-14-16)29-24(34)23(33)28-19-5-3-4-18(19)27-22(32)15-7-10-17(11-8-15)30-13-2-1-6-21(30)31/h1-2,6-14,18-19H,3-5H2,(H,27,32)(H,28,33)(H,26,29,34)/t18-,19+/m0/s1
SMILES: CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)/C=C(\C)/C(=O)OC)C)OCC4=CC=C(C=C4)C(C)(C)C)C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C
InChI: InChI=1S/C47H74O10/c1-13-45(41-30(4)24-36(53-41)40-29(3)23-32(6)47(50,27-48)56-40)19-18-38(54-45)44(11)20-21-46(57-44)25-37(52-26-34-14-16-35(17-15-34)43(8,9)10)33(7)39(55-46)28(2)22-31(5)42(49)51-12/h14-17,22,28-30,32-33,36-41,48,50H,13,18-21,23-27H2,1-12H3/b31-22+/t28-,29-,30-,32+,33+,36+,37-,38+,39+,40-,41+,44-,45-,46+,47-/m0/s1
SMILES: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C=C4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC(C(=O)C6)Br)C)C)C)OC1
InChI: InChI=1S/C27H37BrO4/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-21(29)20(28)12-25(16,3)18(17)11-23(30)26(19,24)4/h10,14-18,20,22,24H,5-9,11-13H2,1-4H3/t14-,15-,16-,17+,18-,20?,22-,24-,25-,26+,27+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)/C=C/2\CCC[C@H]3C2=NN([C@@H]3C4=CC=C(C=C4)N(C)C)C(=O)N
InChI: InChI=1S/C25H31N5O/c1-28(2)20-12-8-17(9-13-20)16-19-6-5-7-22-23(19)27-30(25(26)31)24(22)18-10-14-21(15-11-18)29(3)4/h8-16,22,24H,5-7H2,1-4H3,(H2,26,31)/b19-16+/t22-,24+/m0/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CNC3=C(C(=O)C3=O)O)O)O
InChI: InChI=1S/C13H14N4O7/c14-5-1-2-17(13(23)16-5)12-11(22)7(18)4(24-12)3-15-6-8(19)10(21)9(6)20/h1-2,4,7,11-12,15,18-19,22H,3H2,(H2,14,16,23)/t4-,7-,11-,12-/m1/s1