EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC(=CC(=C1)I)OC2=C(C=C(C=C2I)C[C@H](C(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC(=N4)C(=O)N)O)O)N)I
InChI: InChI=1S/C23H22I3N5O7/c24-11-2-1-3-12(7-11)37-19-13(25)4-10(5-14(19)26)6-15(27)23(35)36-8-16-17(32)18(33)22(38-16)31-9-29-21(30-31)20(28)34/h1-5,7,9,15-18,22,32-33H,6,8,27H2,(H2,28,34)/t15-,16-,17-,18-,22-/m1/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)C4=CC=CO4)O)O
InChI: InChI=1S/C23H24N4O6/c24-21(30)17(9-13-11-25-15-5-2-1-4-14(13)15)27-22(31)12-8-16(20(29)18(28)10-12)26-23(32)19-6-3-7-33-19/h1-8,11,16-18,20,25,28-29H,9-10H2,(H2,24,30)(H,26,32)(H,27,31)/t16-,17-,18-,20-/m1/s1
SMILES: C1CN2[C@@H]([C@@H]3[C@H](N2C1)C(=O)N(C3=O)C4=CC=C(C=C4)Br)C5=CC=CC=C5
InChI: InChI=1S/C20H18BrN3O2/c21-14-7-9-15(10-8-14)24-19(25)16-17(13-5-2-1-3-6-13)22-11-4-12-23(22)18(16)20(24)26/h1-3,5-10,16-18H,4,11-12H2/t16-,17-,18+/m1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=CC=C7OC)O)C(=O)N(C5=O)C8=CC=C(C=C8)Br
InChI: InChI=1S/C40H34BrN3O6/c1-22-11-15-25(16-12-22)42-44-37(47)30-21-29-27(19-20-28-33(29)38(48)43(36(28)46)26-17-13-24(41)14-18-26)35(34-31(45)9-6-10-32(34)50-2)40(30,39(44)49)23-7-4-3-5-8-23/h3-19,28-30,33,35,42,45H,20-21H2,1-2H3/t28-,29+,30-,33-,35+,40+/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)C)N5C(C(OC5=O)(C)C)O)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C43H57NO16/c1-20-24(57-35(51)28(48)31(38(4,5)6)44-36(52)40(9,10)60-37(44)53)18-43(54)33(58-34(50)23-15-13-12-14-16-23)30-41(11,25(47)17-26-42(30,19-55-26)59-22(3)46)32(49)29(56-21(2)45)27(20)39(43,7)8/h12-16,24-26,28-31,33,36,47-48,52,54H,17-19H2,1-11H3/t24-,25-,26+,28+,29+,30-,31+,33-,36?,41+,42-,43+/m0/s1
SMILES: CCOC(=O)[C@@H]1C=C(O[C@H]2[C@@H]1C(=O)N(C(=O)N2C)C)C#N
InChI: InChI=1S/C13H15N3O5/c1-4-20-12(18)8-5-7(6-14)21-11-9(8)10(17)15(2)13(19)16(11)3/h5,8-9,11H,4H2,1-3H3/t8-,9+,11+/m1/s1
SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)N3CCC[C@H]4[C@@H]3CCCC4
InChI: InChI=1S/C22H26N2O4/c1-15-20(21(23-28-15)17-9-3-2-4-10-17)22(26)27-14-19(25)24-13-7-11-16-8-5-6-12-18(16)24/h2-4,9-10,16,18H,5-8,11-14H2,1H3/t16-,18-/m0/s1
SMILES: C[C@H]1[C@@]2(C3=NC(=N)[C@@]2([C@@H]([C@@](O1)(O3)C)C4=CC=CC=C4)C#N)C#N
InChI: InChI=1S/C17H14N4O2/c1-10-16(8-18)14-21-13(20)17(16,9-19)12(15(2,22-10)23-14)11-6-4-3-5-7-11/h3-7,10,12,20H,1-2H3/t10-,12+,15-,16+,17-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C(=CC=C5)OC)O)C(=O)N(C4=O)CCCC(=O)O)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C32H32N2O8/c1-32-22(29(39)34(31(32)41)17-8-4-3-5-9-17)16-21-18(26(32)20-10-6-11-23(42-2)27(20)37)13-14-19-25(21)30(40)33(28(19)38)15-7-12-24(35)36/h3-6,8-11,13,19,21-22,25-26,37H,7,12,14-16H2,1-2H3,(H,35,36)/t19-,21+,22-,25-,26+,32+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)OC(=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/C24H19NO6/c1-30-23(28)13-6-10-18(11-7-13)31-24(29)14-4-8-17(9-5-14)25-21(26)19-15-2-3-16(12-15)20(19)22(25)27/h2-11,15-16,19-20H,12H2,1H3/t15-,16+,19-,20+
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)(C)O)C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C)O)(C)O
InChI: InChI=1S/C28H47N3O10S/c1-8-21-28(7,38)24(34)18(5)31(26(36)30-19-9-11-20(12-10-19)42(29,39)40)14-15(2)13-27(6,37)23(33)16(3)22(32)17(4)25(35)41-21/h9-12,15-18,21-24,32-34,37-38H,8,13-14H2,1-7H3,(H,30,36)(H2,29,39,40)/t15-,16+,17-,18-,21-,22+,23-,24-,27+,28-/m1/s1
SMILES: C[C@@H]1[C@@H]([C@H](C2=C(C1=O)C=C3C=CC=C(C3=C2O)OC)CCC(C)C)C(=O)OC
InChI: InChI=1S/C23H28O5/c1-12(2)9-10-15-18(23(26)28-5)13(3)21(24)16-11-14-7-6-8-17(27-4)19(14)22(25)20(15)16/h6-8,11-13,15,18,25H,9-10H2,1-5H3/t13-,15-,18+/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)O)C(=O)N(C4=O)C6=CC=C(C=C6)Cl)Cl
InChI: InChI=1S/C28H23Cl3N2O6/c1-32-25(37)27(30)12-18-15(21(28(27,31)26(32)38)17-4-3-5-19(39-2)22(17)34)10-11-16-20(18)24(36)33(23(16)35)14-8-6-13(29)7-9-14/h3-10,16,18,20-21,34H,11-12H2,1-2H3/t16-,18+,20-,21+,27+,28-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](C=C[C@@H](O1)O[C@@H]2C=C[C@@H](O[C@H]2CO[Si](C)(C)C(C)(C)C)OCC3=CC=CC=C3)O
InChI: InChI=1S/C31H52O7Si2/c1-30(2,3)39(7,8)34-21-26-24(32)16-18-29(37-26)36-25-17-19-28(33-20-23-14-12-11-13-15-23)38-27(25)22-35-40(9,10)31(4,5)6/h11-19,24-29,32H,20-22H2,1-10H3/t24-,25-,26+,27+,28-,29-/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@H](O[C@H]2C[C@@H]3[C@H](C[C@@H]([C@@H]4[C@@H](O3)C/C=C\C[C@H]([C@@H](O4)CCO[Si](C)(C)C(C)(C)C)O)C)O[C@@]2(C1)C)CCO)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C
InChI: InChI=1S/C49H78O8Si2/c1-34-30-44(57-59(48(6,7)8,36-20-14-12-15-21-36)37-22-16-13-17-23-37)40(26-28-50)54-45-32-42-43(56-49(45,9)33-34)31-35(2)46-41(53-42)25-19-18-24-38(51)39(55-46)27-29-52-58(10,11)47(3,4)5/h12-23,34-35,38-46,50-51H,24-33H2,1-11H3/b19-18-/t34-,35+,38-,39+,40-,41+,42-,43+,44+,45+,46-,49-/m1/s1
SMILES: C1CC[C@H]([C@H](C1)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)Cl)C(=O)[O-]
InChI: InChI=1S/C19H25ClN2O3/c20-15-7-5-14(6-8-15)13-21-9-11-22(12-10-21)18(23)16-3-1-2-4-17(16)19(24)25/h5-8,16-17H,1-4,9-13H2,(H,24,25)/t16-,17+/m0/s1
SMILES: C[N+](C)(C)[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C9H20NO5/c1-10(2,3)9-8(14)7(13)6(12)5(4-11)15-9/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6+,7+,8-,9-/m1/s1
SMILES: C1[C@@]23C=C[C@@H](O2)[C@@H]([C@H]3C(=O)N1C4=CC(=CC=C4)Cl)C(=O)[O-]
InChI: InChI=1S/C15H12ClNO4/c16-8-2-1-3-9(6-8)17-7-15-5-4-10(21-15)11(14(19)20)12(15)13(17)18/h1-6,10-12H,7H2,(H,19,20)/p-1/t10-,11+,12+,15-/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)Cl)C5=CC(=CC=C5)F
InChI: InChI=1S/C23H16ClFN2O3/c24-15-9-11-17(12-10-15)26-22(28)19-20(14-5-4-6-16(25)13-14)27(30-21(19)23(26)29)18-7-2-1-3-8-18/h1-13,19-21H/t19-,20-,21+/m0/s1
SMILES: COC1=C(C=C(C=C1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC
InChI: InChI=1S/C43H46O8/c1-44-37-24-23-36(25-38(37)45-2)30-50-43-42(49-29-35-21-13-6-14-22-35)41(48-28-34-19-11-5-12-20-34)40(47-27-33-17-9-4-10-18-33)39(51-43)31-46-26-32-15-7-3-8-16-32/h3-25,39-43H,26-31H2,1-2H3/t39-,40-,41+,42-,43+/m1/s1
SMILES: CC(C)[C@H]1CCC([C@H]2[C@@H]1[C@@H]3C(CC[C@@H](C(=C)C[C@H]2O3)O)(C)OC(=O)C)(C)OC(=O)C
InChI: InChI=1S/C24H38O6/c1-13(2)17-8-10-23(6,29-15(4)25)21-19-12-14(3)18(27)9-11-24(7,30-16(5)26)22(28-19)20(17)21/h13,17-22,27H,3,8-12H2,1-2,4-7H3/t17-,18+,19-,20-,21-,22-,23?,24?/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)C(=O)O)CSC4=CC(=O)C5=CC(=C(C=C5S4)O)O
InChI: InChI=1S/C24H19N5O10S4/c25-24-26-10(7-42-24)17(28-39-4-15(33)34)20(35)27-18-21(36)29-19(23(37)38)8(6-41-22(18)29)5-40-16-3-11(30)9-1-12(31)13(32)2-14(9)43-16/h1-3,7,18,22,31-32H,4-6H2,(H2,25,26)(H,27,35)(H,33,34)(H,37,38)/b28-17-/t18-,22-/m1/s1
SMILES: CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
InChI: InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
SMILES: C[C@@]12CC[C@H]3CCCC[C@]3([C@@H](O1)S(=O)(=O)C4=CC=C(C=C4)Cl)OO2
InChI: InChI=1S/C17H21ClO5S/c1-16-11-9-12-4-2-3-10-17(12,23-22-16)15(21-16)24(19,20)14-7-5-13(18)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15+,16-,17+/m1/s1
SMILES: CC1=C(SC2=C1C(=O)N(C(=N2)S[C@@H]3CS(=O)(=O)C[C@@H]3O)CC=C)C
InChI: InChI=1S/C15H18N2O4S3/c1-4-5-17-14(19)12-8(2)9(3)22-13(12)16-15(17)23-11-7-24(20,21)6-10(11)18/h4,10-11,18H,1,5-7H2,2-3H3/t10-,11+/m0/s1
SMILES: COC1=CC(=CC2=C1OCO2)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O
InChI: InChI=1S/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3/t12-,18+,19-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC3=CC(=O)N4C=CSC4=N3
InChI: InChI=1S/C17H18N4O4S/c1-10-4-2-3-5-12(10)21-15(24)14(23)20(17(21)25)9-11-8-13(22)19-6-7-26-16(19)18-11/h6-8,10,12H,2-5,9H2,1H3/t10-,12+/m1/s1
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)OC)C(C)Br
InChI: InChI=1S/C42H45BrN4O8/c1-20-24(11-14-36(48)52-6)31-18-32-25(12-15-37(49)53-7)21(2)30(45-32)19-35-42(5)27(13-10-26(40(50)54-8)39(42)41(51)55-9)33(47-35)16-29-22(3)38(23(4)43)34(46-29)17-28(20)44-31/h10,13,16-19,23,39,45-46H,11-12,14-15H2,1-9H3/t23?,39-,42+/m0/s1
SMILES: C[C@H]1CC[C@H](O[C@@H]1/C(=C/[C@@H](C)C=C)/C)[C@H](C)COCC2=CC=CC=C2
InChI: InChI=1S/C23H34O2/c1-6-17(2)14-19(4)23-18(3)12-13-22(25-23)20(5)15-24-16-21-10-8-7-9-11-21/h6-11,14,17-18,20,22-23H,1,12-13,15-16H2,2-5H3/b19-14+/t17-,18-,20+,22-,23-/m0/s1
SMILES: CC1=C[N+](=C(C=C1)C)C2=C(N3[C@H](CC2)[C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)C(=O)[O-]
InChI: InChI=1S/C21H22N6O5S/c1-10-4-5-11(2)26(8-10)14-7-6-13-16(19(29)27(13)17(14)20(30)31)24-18(28)15(25-32-3)12-9-33-21(22)23-12/h4-5,8-9,13,16H,6-7H2,1-3H3,(H3-,22,23,24,28,30,31)/b25-15-/t13-,16+/m1/s1
SMILES: C1CCN(CC1)[C@@H]2[C@H](C3=C(C=CC(=C3)Br)NC2=O)C4=CC=CC=C4Cl
InChI: InChI=1S/C20H20BrClN2O/c21-13-8-9-17-15(12-13)18(14-6-2-3-7-16(14)22)19(20(25)23-17)24-10-4-1-5-11-24/h2-3,6-9,12,18-19H,1,4-5,10-11H2,(H,23,25)/t18-,19+/m0/s1
SMILES: CC1=CC=C(C=C1)C2=N[C@@H]3[C@H]4C[C@@H]([C@@H]3CO2)C=C4
InChI: InChI=1S/C16H17NO/c1-10-2-4-11(5-3-10)16-17-15-13-7-6-12(8-13)14(15)9-18-16/h2-7,12-15H,8-9H2,1H3/t12-,13+,14-,15+/m0/s1
SMILES: COCC(=O)N(CC(F)(F)F)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO
InChI: InChI=1S/C20H24F3IN2O6/c1-31-10-17(28)26(11-20(21,22)23)14-8-12(19(30)25-6-7-27)9-16(18(14)29)32-15-5-3-2-4-13(15)24/h2-5,9,14,16,18,27,29H,6-8,10-11H2,1H3,(H,25,30)/t14-,16+,18+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3[C@H]([C@@H](C2=O)Br)C4=CC=C(C=C4)OC
InChI: InChI=1S/C23H20BrNO4S/c1-15-7-13-18(14-8-15)30(27,28)25-20-6-4-3-5-19(20)21(22(24)23(25)26)16-9-11-17(29-2)12-10-16/h3-14,21-22H,1-2H3/t21-,22+/m1/s1
SMILES: C1CCN(C2=CC=CC=C2C1)C(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C18H21NO3/c20-17(14-9-2-3-10-15(14)18(21)22)19-12-6-5-8-13-7-1-4-11-16(13)19/h1-4,7,11,14-15H,5-6,8-10,12H2,(H,21,22)/p-1/t14-,15-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2CCC(=O)N[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C32H43N3O19/c1-13(36)47-11-20-24(49-15(3)38)27(52-18(6)41)28(53-19(7)42)29-34(30(44)31(45)35(20)29)10-9-22(43)33-23-26(51-17(5)40)25(50-16(4)39)21(12-48-14(2)37)54-32(23)46-8/h20-21,23-29,32H,9-12H2,1-8H3,(H,33,43)/t20-,21-,23+,24-,25-,26-,27+,28+,29+,32+/m1/s1
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]3C[C@H](O[C@H](O3)C4=CC=CC(=C4)C5=CC=CC(=C5)CNC(=O)C6=CN=CC=C6)C7=CC=C(C=C7)CO
InChI: InChI=1S/C45H54N4O5/c1-45(2,3)48-43(52)40-21-20-32-10-4-5-15-39(32)49(40)28-38-25-41(33-18-16-30(29-50)17-19-33)54-44(53-38)36-13-7-12-35(24-36)34-11-6-9-31(23-34)26-47-42(51)37-14-8-22-46-27-37/h6-9,11-14,16-19,22-24,27,32,38-41,44,50H,4-5,10,15,20-21,25-26,28-29H2,1-3H3,(H,47,51)(H,48,52)/t32-,38-,39-,40-,41+,44+/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)/C=C/[C@H](CC2=CC=CC=C2)N)C(C)C.Cl
InChI: InChI=1S/C20H31N.ClH/c1-15(2)20-12-9-16(3)13-18(20)10-11-19(21)14-17-7-5-4-6-8-17;/h4-8,10-11,15-16,18-20H,9,12-14,21H2,1-3H3;1H/b11-10+;/t16-,18-,19-,20+;/m1./s1
SMILES: C[C@@H]1C=C[C@@H]([C@]2([C@@]13[C@@H](O3)[C@@H](CC2)C(C)(C)O)C)O
InChI: InChI=1S/C15H24O3/c1-9-5-6-11(16)14(4)8-7-10(13(2,3)17)12-15(9,14)18-12/h5-6,9-12,16-17H,7-8H2,1-4H3/t9-,10-,11+,12+,14+,15+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)OC)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.N
InChI: InChI=1S/C17H27N6O8P.H3N/c1-8(2)4-9(17(26)29-3)22-32(27,28)30-5-10-12(24)13(25)16(31-10)23-7-21-11-14(18)19-6-20-15(11)23;/h6-10,12-13,16,24-25H,4-5H2,1-3H3,(H2,18,19,20)(H2,22,27,28);1H3/t9-,10+,12+,13+,16+;/m0./s1
SMILES: C[C@@H]1CC[C@H]([C@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C
InChI: InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1
SMILES: C[C@H](C/C=C(\C[C@H]1C(=C)C[C@@H](O1)CCCOC(=O)C(C)(C)C)/C(=O)O[C@H]2[C@@H](C3=CC=CC=C3C4=CC=CC=C24)SC5=CC=CC=C5)C(=C)I
InChI: InChI=1S/C42H47IO5S/c1-27(29(3)43)22-23-30(26-37-28(2)25-31(47-37)15-14-24-46-41(45)42(4,5)6)40(44)48-38-35-20-12-10-18-33(35)34-19-11-13-21-36(34)39(38)49-32-16-8-7-9-17-32/h7-13,16-21,23,27,31,37-39H,2-3,14-15,22,24-26H2,1,4-6H3/b30-23+/t27-,31+,37+,38-,39-/m1/s1
SMILES: C1=CC(=CC=C1C(=O)O)NC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-3-1-6(2-4-7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/t8-,9-,10+,11+,12?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)SC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C20H23NO11S/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(32-16)33-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17-,18+,19+,20+/m1/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CC(=O)C5=CC=CC=C5O4)C(=O)O
InChI: InChI=1S/C23H19N5O7S3/c1-34-27-16(12-9-38-23(24)25-12)19(30)26-17-20(31)28-18(22(32)33)10(8-37-21(17)28)7-36-15-6-13(29)11-4-2-3-5-14(11)35-15/h2-6,9,17,21H,7-8H2,1H3,(H2,24,25)(H,26,30)(H,32,33)/b27-16-/t17-,21-/m1/s1
SMILES: CN(CCCNN)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C14H24N8O3/c1-21(4-2-3-20-16)5-8-10(23)11(24)14(25-8)22-7-19-9-12(15)17-6-18-13(9)22/h6-8,10-11,14,20,23-24H,2-5,16H2,1H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3C4=C(CS3(=O)=O)[C@H](C[C@@H](C4)O)O)C
InChI: InChI=1S/C27H44O5S/c1-17(7-5-11-26(2,3)30)22-9-10-23-18(8-6-12-27(22,23)4)13-25-20-14-19(28)15-24(29)21(20)16-33(25,31)32/h13,17,19,22-25,28-30H,5-12,14-16H2,1-4H3/b18-13+/t17-,19-,22-,23+,24+,25-,27-/m1/s1
SMILES: CC1(CC(CC(N1[O])(C)C)NC(=O)[C@@]23[C@H]4[C@@H]2[C@H]5[C@@]3([C@H]5C4)C(=O)NC6CC(N(C(C6)(C)C)[O])(C)C)C
InChI: InChI=1S/C27H42N4O4/c1-22(2)10-14(11-23(3,4)30(22)34)28-20(32)26-16-9-17-19(18(16)26)27(17,26)21(33)29-15-12-24(5,6)31(35)25(7,8)13-15/h14-19H,9-13H2,1-8H3,(H,28,32)(H,29,33)/t16-,17+,18-,19+,26-,27+
SMILES: CCOC(=O)[C@H]1C([C@H]([C@](N[C@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)C2=CC=C(C=C2)OC
InChI: InChI=1S/C20H23F6NO7/c1-4-33-15(28)13-12(10-6-8-11(32-3)9-7-10)14(16(29)34-5-2)18(31,20(24,25)26)27-17(13,30)19(21,22)23/h6-9,12-14,27,30-31H,4-5H2,1-3H3/t12?,13-,14+,17+,18-
SMILES: C1[C@H]2C[C@H]([C@@H]1[C@H]3[C@@H]2N4C(=O)C([C@]4(OC3)C5=CC=C(C=C5)Cl)(Cl)Cl)C6=CC=CC=C6
InChI: InChI=1S/C23H20Cl3NO2/c24-16-8-6-15(7-9-16)23-22(25,26)21(28)27(23)20-14-10-17(13-4-2-1-3-5-13)18(11-14)19(20)12-29-23/h1-9,14,17-20H,10-12H2/t14-,17+,18-,19+,20-,23-/m1/s1
SMILES: CC(C)[C@H]1[C@@H](C(=O)N/C(=C\Cl)/C(=O)N[C@@H](CC2=C(O1)CC(C2=O)O)C(=O)O)NC(=O)[C@H]([C@@H](CCCN)O)NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O
InChI: InChI=1S/C31H45Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51-52H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/b16-10-/t12?,14-,15-,17+,18?,20-,21-,23-/m0/s1
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@@H](NC2=O)SC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C26H25N3O4S/c30-23(28-22-24(31)29-25(22)34-20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)27-26(32)33-17-19-12-6-2-7-13-19/h1-15,21-22,25H,16-17H2,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,25-/m0/s1
SMILES: CCOC1=CC=C(C=C1)[C@H]2CC(=CC(=O)[C@H]2C(=O)OCC)C3=CC=CS3
InChI: InChI=1S/C21H22O4S/c1-3-24-16-9-7-14(8-10-16)17-12-15(19-6-5-11-26-19)13-18(22)20(17)21(23)25-4-2/h5-11,13,17,20H,3-4,12H2,1-2H3/t17-,20+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1S/C18H24N4O3S/c1-12-6-5-8-15(13(12)2)19-18(26)21-20-17(23)11-10-14-7-3-4-9-16(14)22(24)25/h3-4,7,9-13,15H,5-6,8H2,1-2H3,(H,20,23)(H2,19,21,26)/b11-10+/t12-,13-,15-/m1/s1
SMILES: C[C@@H]1[C@H](N(C(=O)O1)C(=O)OC(C)(C)C)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI: InChI=1S/C16H14F5NO6/c1-5-11(22(14(24)26-5)15(25)28-16(2,3)4)13(23)27-12-9(20)7(18)6(17)8(19)10(12)21/h5,11H,1-4H3/t5-,11+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC(=O)C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C20H21NO7/c22-15(12-5-6-16-17(9-12)27-8-7-26-16)11-28-18(23)10-21-19(24)13-3-1-2-4-14(13)20(21)25/h5-6,9,13-14H,1-4,7-8,10-11H2/t13-,14+
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NP(=O)(N3CC3(C)C)N4CC4(C)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H34N5O9P/c1-13(29)34-10-16-18(35-14(2)30)19(36-15(3)31)20(37-16)26-9-8-17(24-21(26)32)25-38(33,27-11-22(27,4)5)28-12-23(28,6)7/h8-9,16,18-20H,10-12H2,1-7H3,(H,24,25,32,33)/t16-,18-,19-,20-,27?,28?,38?/m1/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)C4=CC=CC(=C4)CNC(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)CN(C)[C@@H](C)[C@@H](C7=CC=CC=C7)O
InChI: InChI=1S/C49H51N3O6/c1-33-45(31-52(3)34(2)46(54)38-12-6-4-7-13-38)57-48(58-47(33)39-19-17-35(32-53)18-20-39)40-23-21-37(22-24-40)41-14-10-11-36(29-41)30-50-49(55)51-42-25-27-44(28-26-42)56-43-15-8-5-9-16-43/h4-29,33-34,45-48,53-54H,30-32H2,1-3H3,(H2,50,51,55)/t33-,34-,45+,46-,47+,48+/m0/s1
SMILES: CC(C)COC(=O)[C@H]1[C@@H]([C@H]2CO[C@@H](N2C1=O)C3=CC=CC=C3)C4=CC=C(C=C4)F
InChI: InChI=1S/C23H24FNO4/c1-14(2)12-29-23(27)20-19(15-8-10-17(24)11-9-15)18-13-28-22(25(18)21(20)26)16-6-4-3-5-7-16/h3-11,14,18-20,22H,12-13H2,1-2H3/t18-,19-,20+,22-/m1/s1
SMILES: CCOC(=O)[C@]12CC[C@@H](C[C@@H]1[C@H]([C@H]([C@]([C@H]2[C@@H]3COC(O3)(C)C)(C)O)O)OCOCC[Si](C)(C)C)OCC4=CC=CC=C4
InChI: InChI=1S/C32H52O9Si/c1-8-37-29(34)32-15-14-23(38-19-22-12-10-9-11-13-22)18-24(32)26(39-21-36-16-17-42(5,6)7)28(33)31(4,35)27(32)25-20-40-30(2,3)41-25/h9-13,23-28,33,35H,8,14-21H2,1-7H3/t23-,24+,25-,26+,27+,28+,31+,32+/m0/s1
SMILES: C1C[C@@H]2[C@@H](CC[C@H]([C@@H]1[N+]3=CC=C(C=C3)C4=CC=NC=C4)S2)[N+]5=CC=C(C=C5)C6=CC=NC=C6
InChI: InChI=1S/C28H28N4S/c1-3-27-26(32-19-11-24(12-20-32)22-7-15-30-16-8-22)2-4-28(33-27)25(1)31-17-9-23(10-18-31)21-5-13-29-14-6-21/h5-20,25-28H,1-4H2/q+2/t25-,26-,27-,28-/m1/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)C)CN5CCC6(CC5)C(=O)NCN6C7=CC=CC=C7
InChI: InChI=1S/C41H44N4O6/c1-27-36(24-44-20-18-41(19-21-44)40(49)42-26-45(41)35-12-4-3-5-13-35)50-39(51-37(27)30-16-14-29(25-46)15-17-30)33-10-6-9-32(22-33)38(48)43-34-11-7-8-31(23-34)28(2)47/h3-17,22-23,27,36-37,39,46H,18-21,24-26H2,1-2H3,(H,42,49)(H,43,48)/t27-,36+,37+,39?/m0/s1
SMILES: CC(=O)[C@@H]([C@@H]([C@@H]1[C@H](COC(O1)C2=CC=CC=C2)N=[N+]=[N-])O)O
InChI: InChI=1S/C14H17N3O5/c1-8(18)11(19)12(20)13-10(16-17-15)7-21-14(22-13)9-5-3-2-4-6-9/h2-6,10-14,19-20H,7H2,1H3/t10-,11-,12-,13-,14?/m0/s1
SMILES: CC1([C@@H]([C@@H]([NH2+][C@@H]([C@@H]1[N+](=O)[O-])C2=CC=CC=C2Cl)C3=CC=CC=C3Cl)[N+](=O)[O-])C
InChI: InChI=1S/C19H19Cl2N3O4/c1-19(2)17(23(25)26)15(11-7-3-5-9-13(11)20)22-16(18(19)24(27)28)12-8-4-6-10-14(12)21/h3-10,15-18,22H,1-2H3/p+1/t15-,16+,17+,18-
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCCCCNC(=O)C=C)CO)O)O
InChI: InChI=1S/C17H30N2O7/c1-3-13(22)18-8-6-4-5-7-9-25-17-14(19-11(2)21)16(24)15(23)12(10-20)26-17/h3,12,14-17,20,23-24H,1,4-10H2,2H3,(H,18,22)(H,19,21)/t12-,14-,15-,16-,17-/m1/s1
SMILES: C1=CC=C2[C@H]3[C@H]4C=CC=C[C@H]4[C@H](C2=C1)[C@@H]5[C@H]3C(=O)N(C5=O)NC(=O)C6=CC=NC=C6
InChI: InChI=1S/C24H19N3O3/c28-22(13-9-11-25-12-10-13)26-27-23(29)20-18-14-5-1-2-6-15(14)19(21(20)24(27)30)17-8-4-3-7-16(17)18/h1-12,14-15,18-21H,(H,26,28)/t14-,15+,18-,19-,20-,21+/m1/s1
SMILES: CCOC1=CC=C(C=C1)CN(C)C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3
InChI: InChI=1S/C18H26N2OS/c1-3-21-16-8-5-13(6-9-16)12-20(2)18(22)19-17-11-14-4-7-15(17)10-14/h5-6,8-9,14-15,17H,3-4,7,10-12H2,1-2H3,(H,19,22)/t14-,15-,17+/m0/s1
SMILES: CCCCCCC(C(=O)O[C@@H]1[C@@H](CC2[C@H](CO[C@]3([C@@H](CCC(=C)CC4[C@H]1[C@H]2C3O4)OC(=O)C)C)C)C)O
InChI: InChI=1S/C30H48O7/c1-7-8-9-10-11-22(32)29(33)37-27-18(3)15-21-19(4)16-34-30(6)24(35-20(5)31)13-12-17(2)14-23-26(27)25(21)28(30)36-23/h18-19,21-28,32H,2,7-16H2,1,3-6H3/t18-,19+,21?,22?,23?,24-,25+,26+,27-,28?,30+/m1/s1
SMILES: C1[C@H]2[C@@H](CS1(=O)=O)SC(=NC(=O)COCC(=O)[O-])N2CCC3=CC=CC=C3
InChI: InChI=1S/C17H20N2O6S2/c20-15(8-25-9-16(21)22)18-17-19(7-6-12-4-2-1-3-5-12)13-10-27(23,24)11-14(13)26-17/h1-5,13-14H,6-11H2,(H,21,22)/p-1/t13-,14+/m0/s1
SMILES: C1CCC(CC1)NC(=O)C2=CC=C(C=C2)NC(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4
InChI: InChI=1S/C22H26N2O4/c25-20(23-16-4-2-1-3-5-16)13-8-10-17(11-9-13)24-21(26)18-14-6-7-15(12-14)19(18)22(27)28/h6-11,14-16,18-19H,1-5,12H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t14-,15+,18+,19+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)N[C@@H]1CN(C[C@H]1O)C(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C32H44N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-28,37H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+,28+/m0/s1
SMILES: CC#C[C@@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=C3CCC(C4)(OC)OC)C)C)C)O
InChI: InChI=1S/C25H38O3/c1-7-10-25(26)17(3)14-21-22-16(2)13-18-15-24(27-5,28-6)12-9-19(18)20(22)8-11-23(21,25)4/h16-17,20-22,26H,8-9,11-15H2,1-6H3/t16-,17-,20-,21+,22-,23+,25+/m1/s1
SMILES: COC1=CC(=CC(=C1OP(=O)(O)O)OC)[C@H]2[C@@H]3C(=COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@@H](O7)O)O)O
InChI: InChI=1S/C28H29O17P/c1-36-16-3-10(4-17(37-2)24(16)45-46(33,34)35)19-11-5-14-15(41-9-40-14)6-12(11)23(13-7-38-26(31)20(13)19)43-27-22(30)21(29)25-18(42-27)8-39-28(32)44-25/h3-7,18-23,25,27-30,32H,8-9H2,1-2H3,(H2,33,34,35)/t18-,19-,20+,21-,22-,23-,25-,27-,28+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C=C5)OC)O)C(=O)N(C4=O)C6CCN(CC6)CC7=CC=CC=C7)C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C40H41N3O6/c1-40-31(37(46)43(39(40)48)26-11-7-4-8-12-26)22-30-28(35(40)25-13-16-33(49-2)32(44)21-25)14-15-29-34(30)38(47)42(36(29)45)27-17-19-41(20-18-27)23-24-9-5-3-6-10-24/h3-14,16,21,27,29-31,34-35,44H,15,17-20,22-23H2,1-2H3/t29-,30+,31-,34-,35-,40+/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C18H14Cl3N/c19-10-5-7-17-15(8-10)12-2-1-3-13(12)18(22-17)14-6-4-11(20)9-16(14)21/h1-2,4-9,12-13,18,22H,3H2/t12-,13+,18-/m1/s1
SMILES: CC[C@@]1(C(=O)N(C(=O)N1)CC(=O)N[C@@H]2CCCC[C@@H]2C)C3=CC=CC=C3
InChI: InChI=1S/C20H27N3O3/c1-3-20(15-10-5-4-6-11-15)18(25)23(19(26)22-20)13-17(24)21-16-12-8-7-9-14(16)2/h4-6,10-11,14,16H,3,7-9,12-13H2,1-2H3,(H,21,24)(H,22,26)/t14-,16+,20-/m0/s1
SMILES: C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@](O3)(C)C=C)C)C)CO
InChI: InChI=1S/C20H34O2/c1-6-18(3)12-8-16-19(4)11-7-10-17(2,14-21)15(19)9-13-20(16,5)22-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,17-,18-,19-,20+/m0/s1
SMILES: CCOC1=CC=C(C=C1)CN2C=NC3=C2C(=CC(=C3)C)OC4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O
InChI: InChI=1S/C23H28N2O7/c1-3-30-15-6-4-14(5-7-15)10-25-12-24-16-8-13(2)9-17(19(16)25)31-23-22(29)21(28)20(27)18(11-26)32-23/h4-9,12,18,20-23,26-29H,3,10-11H2,1-2H3/t18-,20-,21+,22-,23?/m0/s1
SMILES: CN1C=CC=C1C(=O)N2CC[C@@H]([C@H]2C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)NC5=CC(=CC=C5)SC
InChI: InChI=1S/C30H33N7O4S/c1-36-13-6-11-25(36)29(40)37-14-12-23(35-30(41)33-19-7-5-8-20(16-19)42-2)26(37)28(39)34-24(27(31)38)15-18-17-32-22-10-4-3-9-21(18)22/h3-11,13,16-17,23-24,26,32H,12,14-15H2,1-2H3,(H2,31,38)(H,34,39)(H2,33,35,41)/t23-,24+,26-/m0/s1
SMILES: CC(=O)NC1=CC=CC(=C1)[C@@H]2O[C@@H](C[C@@H](O2)C3=CC=C(C=C3)CO)CN4[C@@H]5CCCC[C@@H]5CC[C@@H]4C(=O)NC(C)(C)C
InChI: InChI=1S/C34H47N3O5/c1-22(39)35-27-10-7-9-26(18-27)33-41-28(19-31(42-33)25-14-12-23(21-38)13-15-25)20-37-29-11-6-5-8-24(29)16-17-30(37)32(40)36-34(2,3)4/h7,9-10,12-15,18,24,28-31,33,38H,5-6,8,11,16-17,19-21H2,1-4H3,(H,35,39)(H,36,40)/t24-,28+,29-,30-,31-,33-/m1/s1
SMILES: CCCC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C15H16Cl2N2O3S2/c1-2-3-14(20)18-15-19(9-4-5-10(16)11(17)6-9)12-7-24(21,22)8-13(12)23-15/h4-6,12-13H,2-3,7-8H2,1H3/t12-,13+/m1/s1
SMILES: CC[C@]1(CC[C@@H](O[C@H]1C)/C=C/C2=CC=C(C=C2)OC)OCC3=CC=CC=C3
InChI: InChI=1S/C24H30O3/c1-4-24(26-18-21-8-6-5-7-9-21)17-16-23(27-19(24)2)15-12-20-10-13-22(25-3)14-11-20/h5-15,19,23H,4,16-18H2,1-3H3/b15-12+/t19-,23-,24+/m0/s1
SMILES: CC[C@@H]1C=C[C@H]([C@H]2[C@@H]1OC(=O)C2)CCN3C(=O)C=CC3=O
InChI: InChI=1S/C16H19NO4/c1-2-10-3-4-11(12-9-15(20)21-16(10)12)7-8-17-13(18)5-6-14(17)19/h3-6,10-12,16H,2,7-9H2,1H3/t10-,11+,12+,16-/m1/s1