EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C2=CC=C(C=C2)NC(=O)CSC3=NN=CN3C
InChI: InChI=1S/C19H25N5O2S/c1-13-5-3-4-6-16(13)22-18(26)14-7-9-15(10-8-14)21-17(25)11-27-19-23-20-12-24(19)2/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,21,25)(H,22,26)/t13-,16+/m1/s1
SMILES: C[C@@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@H]2CC[C@]4([C@@]3(C[C@H]([C@H]4C5=CC(=O)OC5)O)O)C)O
InChI: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,18+,20+,21+,22+,23-/m0/s1
SMILES: C/C/1=C\C2[C@H]([C@@H](C(C(=CCC1)C=O)NC(=O)C(C)C)O)C(=C)C(=O)O2
InChI: InChI=1S/C19H25NO5/c1-10(2)18(23)20-16-13(9-21)7-5-6-11(3)8-14-15(17(16)22)12(4)19(24)25-14/h7-10,14-17,22H,4-6H2,1-3H3,(H,20,23)/b11-8+,13-7?/t14?,15-,16?,17+/m1/s1
SMILES: C[C@]1(C2[C@H]([C@]34C5C1OC(C3OC5N=C(N4)N)(O2)O)O)O
InChI: InChI=1S/C11H15N3O6/c1-9(16)4-2-6-13-8(12)14-10(2)3(15)5(9)20-11(17,19-4)7(10)18-6/h2-7,15-17H,1H3,(H3,12,13,14)/t2?,3-,4?,5?,6?,7?,9+,10-,11?/m1/s1
SMILES: CC1=CC=C(O1)/C=C\2/C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@]5([C@@H]4CC[C@]3([C@@H]2O)C)C)O
InChI: InChI=1S/C25H34O3/c1-15-4-6-19(28-15)12-16-13-22-20-7-5-17-14-18(26)8-10-24(17,2)21(20)9-11-25(22,3)23(16)27/h4-6,12,18,20-23,26-27H,7-11,13-14H2,1-3H3/b16-12-/t18-,20-,21-,22+,23-,24-,25-/m1/s1
SMILES: CCOC(=O)C1=C(NC(=O)[C@@H]([C@@H]1C2=CC=NC=C2)C#N)C
InChI: InChI=1S/C15H15N3O3/c1-3-21-15(20)12-9(2)18-14(19)11(8-16)13(12)10-4-6-17-7-5-10/h4-7,11,13H,3H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
SMILES: C1CN2C[C@@H]([C@H]1C[C@H]2CO)C=C(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H25NO/c24-16-21-13-19-11-12-23(21)15-20(19)14-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,14,19-21,24H,11-13,15-16H2/t19-,20+,21+/m1/s1
SMILES: CC1C/C=C/C2=CC3=C(C=C2OC)N=C(C=C3O[C@@H]4C[C@H](N(C4)C(=O)[C@@H](NC(=O)OC1)C5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)NS(=O)(=O)C7CC7)C8=CC=CC=C8
InChI: InChI=1S/C44H51N5O9S/c1-4-30-23-44(30,42(52)48-59(54,55)32-17-18-32)47-40(50)36-20-31-24-49(36)41(51)39(28-14-8-9-15-28)46-43(53)57-25-26(2)11-10-16-29-19-33-35(22-37(29)56-3)45-34(21-38(33)58-31)27-12-6-5-7-13-27/h4-7,10,12-13,16,19,21-22,26,28,30-32,36,39H,1,8-9,11,14-15,17-18,20,23-25H2,2-3H3,(H,46,53)(H,47,50)(H,48,52)/b16-10+/t26?,30-,31-,36+,39+,44-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]3C(CN4[C@@]3(C2=O)[C@@H](OC4=O)COC)C/C=C/C[Si](C)(C)C
InChI: InChI=1S/C25H36N2O6SSi/c1-18-9-11-20(12-10-18)34(30,31)27-14-13-21-19(8-6-7-15-35(3,4)5)16-26-24(29)33-22(17-32-2)25(21,26)23(27)28/h6-7,9-12,19,21-22H,8,13-17H2,1-5H3/b7-6+/t19?,21-,22+,25-/m1/s1
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI: InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17+,18+/m1/s1
SMILES: CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C22H26N2O5/c1-2-3-14-29-22(28)15-8-10-16(11-9-15)23-19(25)12-13-24-20(26)17-6-4-5-7-18(17)21(24)27/h4-5,8-11,17-18H,2-3,6-7,12-14H2,1H3,(H,23,25)/t17-,18-/m0/s1
SMILES: C[C@@H]1CC[C@H]2CCO[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)CCC(=O)O
InChI: InChI=1S/C16H24O6/c1-10-2-3-11-6-9-19-14-16(11)12(10)4-7-15(20-14,21-22-16)8-5-13(17)18/h10-12,14H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14-,15+,16+/m1/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)(C)O)C)C(=O)C
InChI: InChI=1S/C23H34O3/c1-13-10-16-18-7-6-17(14(2)24)22(18,4)12-23(5,26)20(16)21(3)9-8-15(25)11-19(13)21/h11,13,16-18,20,26H,6-10,12H2,1-5H3/t13-,16-,17+,18-,20-,21-,22+,23-/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)N3CCNC3=O
InChI: InChI=1S/C17H24N4O6/c1-10-5-3-4-6-17(10)14(24)21(16(26)19-17)9-12(22)27-11(2)13(23)20-8-7-18-15(20)25/h10-11H,3-9H2,1-2H3,(H,18,25)(H,19,26)/t10-,11+,17+/m1/s1
SMILES: CC[C@H]1CC2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
InChI: InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13?,14-,19-,21+/m0/s1
SMILES: CC1=NOC(=C1N2C3=NN([C@@H]([C@H]3SC2=NC4=CC=CC=C4)C5=CC=CC=C5)C6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-])/C=C/C7=CC=C(C=C7)Cl
InChI: InChI=1S/C34H24ClN7O5S/c1-21-30(29(47-38-21)19-14-22-12-15-24(35)16-13-22)39-33-32(48-34(39)36-25-10-6-3-7-11-25)31(23-8-4-2-5-9-23)40(37-33)27-18-17-26(41(43)44)20-28(27)42(45)46/h2-20,31-32H,1H3/b19-14+,36-34?/t31-,32-/m1/s1
SMILES: CCOP(=O)(/C=C/[C@@H]1[C@@H]2[C@H]([C@@H](O1)OC)OC(O2)(C)C)OCC
InChI: InChI=1S/C14H25O7P/c1-6-17-22(15,18-7-2)9-8-10-11-12(13(16-5)19-10)21-14(3,4)20-11/h8-13H,6-7H2,1-5H3/b9-8+/t10-,11-,12-,13-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C2=C(C=C(C=C2)OC)O
InChI: InChI=1S/C18H25NO5/c1-11-6-4-5-7-15(11)19-17(21)12(2)24-18(22)14-9-8-13(23-3)10-16(14)20/h8-12,15,20H,4-7H2,1-3H3,(H,19,21)/t11-,12+,15+/m0/s1
SMILES: CO[C@@H]1[C@H]([C@@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCOCC4=CC=CC=C4)OCOCC5=CC=CC=C5
InChI: InChI=1S/C30H34O8/c1-31-30-28(36-21-33-18-23-13-7-3-8-14-23)27(35-20-32-17-22-11-5-2-6-12-22)26-25(37-30)19-34-29(38-26)24-15-9-4-10-16-24/h2-16,25-30H,17-21H2,1H3/t25-,26-,27-,28+,29-,30+/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)F)C5=CC=CC6=CC=CC=C65
InChI: InChI=1S/C27H18ClFN2O3/c28-21-14-13-18(15-22(21)29)30-26(32)23-24(20-12-6-8-16-7-4-5-11-19(16)20)31(34-25(23)27(30)33)17-9-2-1-3-10-17/h1-15,23-25H/t23-,24+,25+/m0/s1
SMILES: CC1=C(C2=C(C=C(C=C2OC1=O)OC)/C=C/C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI: InChI=1S/C26H28O10/c1-13-24(33-3)20-15(10-17(32-2)11-18(20)35-25(13)31)7-4-14-5-8-16(9-6-14)34-26-23(30)22(29)21(28)19(12-27)36-26/h4-11,19,21-23,26-30H,12H2,1-3H3/b7-4+/t19-,21-,22+,23-,26-/m1/s1
SMILES: CC(C)[C@H]1[C@@H]([C@H]1N[C@@H](CC2=CC=CC=C2)C(=O)NC)CC(=O)NO
InChI: InChI=1S/C18H27N3O3/c1-11(2)16-13(10-15(22)21-24)17(16)20-14(18(23)19-3)9-12-7-5-4-6-8-12/h4-8,11,13-14,16-17,20,24H,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-,14-,16-,17+/m0/s1
SMILES: C[C@H](CCC1=NCCN1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI: InChI=1S/C26H44N2O2/c1-16(4-9-24-27-12-13-28-24)20-7-8-21-19-6-5-17-14-18(29)10-11-25(17,2)22(19)15-23(30)26(20,21)3/h16-23,29-30H,4-15H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C16H17NO2/c1-9-2-6-12(7-3-9)17-15(18)13-10-4-5-11(8-10)14(13)16(17)19/h2-3,6-7,10-11,13-14H,4-5,8H2,1H3/t10-,11+,13-,14+
SMILES: C1[C@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=CO3)COP(=O)([O-])[O-])O.[Na+].[Na+]
InChI: InChI=1S/C13H15N2O9P.2Na/c16-8-4-11(24-10(8)6-23-25(19,20)21)15-5-7(9-2-1-3-22-9)12(17)14-13(15)18;;/h1-3,5,8,10-11,16H,4,6H2,(H,14,17,18)(H2,19,20,21);;/q;2*+1/p-2/t8-,10-,11-;;/m1../s1
SMILES: C1[C@H]([C@@H]1C(=O)OC2=CC=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H18O2/c23-22(21-15-20(21)18-9-5-2-6-10-18)24-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14,20-21H,15H2/t20-,21+/m0/s1
SMILES: C[C@H](CCC(=C)C(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/C5=CC(=C(C=C5)O)OC)C)C
InChI: InChI=1S/C38H54O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24,26,29-33,39H,3,8-9,13-15,18-21,23H2,1-2,4-7H3/b17-11+/t26-,29+,30+,31-,32+,33+,37+,38-/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC=CC=C6OCCO)C)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C37H32ClFN2O7/c1-19(43)20-7-9-21(10-8-20)40-33(44)25-13-12-23-26(31(25)35(40)46)18-27-34(45)41(22-11-14-29(39)28(38)17-22)36(47)37(27,2)32(23)24-5-3-4-6-30(24)48-16-15-42/h3-12,14,17,25-27,31-32,42H,13,15-16,18H2,1-2H3/t25-,26+,27-,31-,32+,37+/m0/s1
SMILES: C[C@@]12CCCC([C@H]1CCC(=O)[C@H]2CC3=C(C=CC(=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)(C)C
InChI: InChI=1S/C34H40O3/c1-33(2)19-10-20-34(3)29(30(35)16-18-32(33)34)22-27-21-28(36-23-25-11-6-4-7-12-25)15-17-31(27)37-24-26-13-8-5-9-14-26/h4-9,11-15,17,21,29,32H,10,16,18-20,22-24H2,1-3H3/t29-,32-,34+/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[NH3+])O)O
InChI: InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6+/m1/s1
SMILES: CC1(CCC(C23C1[C@@H]([C@](C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
InChI: InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11?,12?,13?,15?,16-,18?,19?,20+/m0/s1
SMILES: CC1=C(N2[C@@H]([C@H](C2=O)OC)S(=O)(=O)[C@@H]1OC(=O)C3=CC=C(C=C3)CSC4=NC(=O)C(=O)NN4C)C(=O)C(C)(C)C
InChI: InChI=1S/C25H28N4O9S2/c1-12-15(17(30)25(2,3)4)29-20(33)16(37-6)21(29)40(35,36)23(12)38-22(34)14-9-7-13(8-10-14)11-39-24-26-18(31)19(32)27-28(24)5/h7-10,16,21,23H,11H2,1-6H3,(H,27,32)/t16-,21+,23-/m0/s1
SMILES: CCCN([C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC(=O)NCC)OCC=C)CCCCO)CCCCO)C(=O)C=CC5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C46H62N4O10/c1-7-24-49(41(53)23-18-31-16-19-33(20-17-31)50(55)56)40-30-38(48-60-45(4,5)6)36-28-32(14-10-12-25-51)35(15-11-13-26-52)42-37-29-34(58-44(54)47-9-3)21-22-39(37)59-46(40,43(36)42)57-27-8-2/h8,16-23,28-29,32,35,40,42-43,51-52H,2,7,9-15,24-27,30H2,1,3-6H3,(H,47,54)/t32-,35+,40-,42+,43+,46+/m0/s1
SMILES: C[C@]1(C#C/C=C\C#C[C@@H]2[C@H]3[C@]1(O3)C4=CC=CC=C4N2C(=O)OC5=CC=CC=C5)O
InChI: InChI=1S/C24H17NO4/c1-23(27)16-10-3-2-7-15-20-21-24(23,29-21)18-13-8-9-14-19(18)25(20)22(26)28-17-11-5-4-6-12-17/h2-6,8-9,11-14,20-21,27H,1H3/b3-2-/t20-,21+,23-,24-/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=C6)Cl)Cl)C7=CC=C(C=C7)OC)C(=O)N(C4=O)C(C)(C)C)O
InChI: InChI=1S/C39H39Cl2N3O7/c1-6-51-31-17-20(7-16-30(31)45)33-24-13-14-25-32(36(48)43(34(25)46)38(2,3)4)26(24)19-27-35(47)44(42-29-15-10-22(40)18-28(29)41)37(49)39(27,33)21-8-11-23(50-5)12-9-21/h7-13,15-18,25-27,32-33,42,45H,6,14,19H2,1-5H3/t25-,26+,27-,32-,33-,39+/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)CNC(=O)CCC(=O)O)CN4C=NC5=CC=CC=C54
InChI: InChI=1S/C31H33N3O6/c1-20-27(17-34-19-33-25-4-2-3-5-26(25)34)39-31(40-30(20)23-10-8-22(18-35)9-11-23)24-12-6-21(7-13-24)16-32-28(36)14-15-29(37)38/h2-13,19-20,27,30-31,35H,14-18H2,1H3,(H,32,36)(H,37,38)/t20-,27+,30+,31+/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OCC(=O)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C30H34O6/c1-22(31)18-35-30-29(34-21-26-16-10-5-11-17-26)28(33-20-25-14-8-4-9-15-25)27(23(2)36-30)32-19-24-12-6-3-7-13-24/h3-17,23,27-30H,18-21H2,1-2H3/t23-,27+,28+,29-,30-/m0/s1
SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C=C3
InChI: InChI=1S/C26H20O7/c27-21-22(28)24(25(30)31)33-26(23(21)29)32-18-10-7-12-5-6-14-11-13-3-1-2-4-15(13)16-8-9-17(18)19(12)20(14)16/h1-11,21-24,26-29H,(H,30,31)/t21-,22-,23+,24-,26?/m0/s1
SMILES: C1=CC=C(C=C1)CN2C=C(C=N2)C3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
InChI: InChI=1S/C20H21N7O4/c21-17-14-19(27(10-22-14)20-16(30)15(29)13(9-28)31-20)25-18(24-17)12-6-23-26(8-12)7-11-4-2-1-3-5-11/h1-6,8,10,13,15-16,20,28-30H,7,9H2,(H2,21,24,25)/t13-,15-,16-,20-/m1/s1
SMILES: CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C/C=C\CCCC(=O)O)C
InChI: InChI=1S/C23H30N2O5/c1-23(2)17-13-16(7-5-3-4-6-8-20(26)27)21(19(23)14-17)24-22(28)15-9-11-18(12-10-15)25(29)30/h3,5,9-12,16-17,19,21H,4,6-8,13-14H2,1-2H3,(H,24,28)(H,26,27)/b5-3-/t16-,17-,19-,21+/m0/s1
SMILES: C[C@H]1[C@H](C[C@@H](N2[C@@H]1COC2=O)C/C=C/C=C/C(=O)OC)OCC3=CC=CC=C3
InChI: InChI=1S/C22H27NO5/c1-16-19-15-28-22(25)23(19)18(11-7-4-8-12-21(24)26-2)13-20(16)27-14-17-9-5-3-6-10-17/h3-10,12,16,18-20H,11,13-15H2,1-2H3/b7-4+,12-8+/t16-,18+,19-,20+/m1/s1
SMILES: CC1(CC(=O)[C@H]2[C@@H](NC3=CC=CC=C3NC2=C1)C4=CC(=C(C=C4)OC)COC5=CC=C(C=C5)F)C
InChI: InChI=1S/C29H29FN2O3/c1-29(2)15-24-27(25(33)16-29)28(32-23-7-5-4-6-22(23)31-24)18-8-13-26(34-3)19(14-18)17-35-21-11-9-20(30)10-12-21/h4-15,27-28,31-32H,16-17H2,1-3H3/t27-,28-/m0/s1
SMILES: CC1(CC(=O)[C@@H]2[C@H](N=C(NC2=C1)NC3=NC4=CC=CC=C4O3)C5=CC=C(C=C5)OC)C
InChI: InChI=1S/C24H24N4O3/c1-24(2)12-17-20(18(29)13-24)21(14-8-10-15(30-3)11-9-14)27-22(25-17)28-23-26-16-6-4-5-7-19(16)31-23/h4-12,20-21H,13H2,1-3H3,(H2,25,26,27,28)/t20-,21-/m1/s1
SMILES: CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC(=O)/C=C/C(=O)O)[C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)O
InChI: InChI=1S/C28H38O6/c1-6-7-8-9-12-27(2,3)17-13-22(30)26(23(14-17)34-25(33)11-10-24(31)32)18-15-21(29)20-16-19(18)28(20,4)5/h10-11,13-14,18-20,30H,6-9,12,15-16H2,1-5H3,(H,31,32)/b11-10+/t18-,19-,20+/m0/s1
SMILES: CC(=O)C1=CC2=C3C(=C1)[C@H]4C=CC[C@H]4[C@H](N3C[C@H]5[C@@H]2C=CC5)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C26H24N2O3/c1-15(29)18-12-23-20-8-3-6-17(20)14-27-25(16-5-2-7-19(11-16)28(30)31)22-10-4-9-21(22)24(13-18)26(23)27/h2-5,7-9,11-13,17,20-22,25H,6,10,14H2,1H3/t17-,20-,21-,22+,25+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2CN3C4=CC5=C(C=C4C(=O)C3=O)OCCO5
InChI: InChI=1S/C20H24N2O4/c23-19-14-10-17-18(26-9-8-25-17)11-16(14)22(20(19)24)12-21-7-3-5-13-4-1-2-6-15(13)21/h10-11,13,15H,1-9,12H2/t13-,15-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](C[C@H]2[C@H]1C3=CC=CC=C3C4=CC=CC=C24)O
InChI: InChI=1S/C20H20O3/c1-2-23-20(22)19-17(21)11-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)18(16)19/h3-10,16-19,21H,2,11H2,1H3/t16-,17-,18-,19+/m1/s1
SMILES: CC1=C[C@H]([C@](SS1)(C)/C=C/C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H20S2/c1-16-15-19(18-11-7-4-8-12-18)20(2,22-21-16)14-13-17-9-5-3-6-10-17/h3-15,19H,1-2H3/b14-13+/t19-,20-/m0/s1
SMILES: C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)/C(=N\O)/C3=C(SC(=N3)N)Cl)C(=O)O)SC4=NN=C(S4)N
InChI: InChI=1S/C15H13ClN8O5S3/c16-9-6(20-13(17)31-9)7(23-29)10(25)19-5-3-1-2-4(30-15-22-21-14(18)32-15)8(12(27)28)24(3)11(5)26/h3,5,29H,1-2H2,(H2,17,20)(H2,18,21)(H,19,25)(H,27,28)/b23-7-/t3-,5+/m1/s1
SMILES: CC[C@@H]1CC(C[C@H]1C[Si](C)(C)C2=CC=CC=C2)(C(=O)OC)C(=O)OC
InChI: InChI=1S/C20H30O4Si/c1-6-15-12-20(18(21)23-2,19(22)24-3)13-16(15)14-25(4,5)17-10-8-7-9-11-17/h7-11,15-16H,6,12-14H2,1-5H3/t15-,16+/m1/s1
SMILES: COC(=O)CCCCC1=C[C@H]2C[C@H]([C@@H]([C@H]2C1)CO)OC3CCCCO3
InChI: InChI=1S/C20H32O5/c1-23-19(22)7-3-2-6-14-10-15-12-18(17(13-21)16(15)11-14)25-20-8-4-5-9-24-20/h10,15-18,20-21H,2-9,11-13H2,1H3/t15-,16-,17+,18+,20?/m0/s1
SMILES: C[C@]12CCCC([C@@H]1CC=C([C@@H]2CCC(=C)[C@@H](CO)O)C(=O)OC)(C)C
InChI: InChI=1S/C21H34O4/c1-14(17(23)13-22)7-9-16-15(19(24)25-5)8-10-18-20(2,3)11-6-12-21(16,18)4/h8,16-18,22-23H,1,6-7,9-13H2,2-5H3/t16-,17+,18-,21+/m0/s1
SMILES: C=C1[C@H]([C@H](N2C(=NC(=N2)CCCO)N1)C3=CC(=CC=C3)Br)C(=O)NC4=CN=CC=C4
InChI: InChI=1S/C21H21BrN6O2/c1-13-18(20(30)25-16-7-3-9-23-12-16)19(14-5-2-6-15(22)11-14)28-21(24-13)26-17(27-28)8-4-10-29/h2-3,5-7,9,11-12,18-19,29H,1,4,8,10H2,(H,25,30)(H,24,26,27)/t18-,19-/m1/s1
SMILES: C1CCN(C1)[C@@H]2[C@H](O[C@H]([C@H]2O)N3C=NC4=C(N=CN=C43)N)CO
InChI: InChI=1S/C14H20N6O3/c15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(8(5-21)23-14)19-3-1-2-4-19/h6-8,10-11,14,21-22H,1-5H2,(H2,15,16,17)/t8-,10-,11+,14-/m1/s1
SMILES: C1[C@H]([C@H](C(=O)O[C@H]1C2=CC=CC=C2)[Se]C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H20O2Se/c24-23-22(26-19-14-8-3-9-15-19)20(17-10-4-1-5-11-17)16-21(25-23)18-12-6-2-7-13-18/h1-15,20-22H,16H2/t20-,21+,22+/m0/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@@H]([C@H](S2)N3C=CC(=O)NC3=O)[Se]C4=CC=CC=C4)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C27H42N2O5SSeSi2/c1-17(2)37(18(3)4)32-16-22-24(33-38(34-37,19(5)6)20(7)8)25(36-21-12-10-9-11-13-21)26(35-22)29-15-14-23(30)28-27(29)31/h9-15,17-20,22,24-26H,16H2,1-8H3,(H,28,30,31)/t22-,24-,25+,26+/m1/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC(=C(C(=C5)I)O)OC)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F
InChI: InChI=1S/C36H32ClFIN3O6/c1-3-14-41-32(44)24-13-12-23-25(29(24)34(41)46)17-26-33(45)42(40-22-10-8-21(38)9-11-22)35(47)36(26,19-4-6-20(37)7-5-19)30(23)18-15-27(39)31(43)28(16-18)48-2/h4-12,15-16,24-26,29-30,40,43H,3,13-14,17H2,1-2H3/t24-,25+,26-,29-,30-,36+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C(=CC(=O)NC3=O)C=O)OC(O2)OC
InChI: InChI=1S/C18H28N2O8Si/c1-18(2,3)29(5,6)25-9-11-13-14(28-17(24-4)27-13)15(26-11)20-10(8-21)7-12(22)19-16(20)23/h7-8,11,13-15,17H,9H2,1-6H3,(H,19,22,23)/t11-,13-,14-,15-,17?/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CN2CCCC[C@H]2[C@@H]1OCC3=CC=CC=C3
InChI: InChI=1S/C21H35NO2Si/c1-21(2,3)25(4,5)24-19-15-22-14-10-9-13-18(22)20(19)23-16-17-11-7-6-8-12-17/h6-8,11-12,18-20H,9-10,13-16H2,1-5H3/t18-,19+,20-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C.C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-].[Na+].[Na+]
InChI: InChI=1S/C23H16O11.C19H28O2.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);3,13-16,20H,4-11H2,1-2H3;;/q;;2*+1/p-2/t;13-,14-,15-,16-,18-,19-;;/m.0../s1
SMILES: C1[C@H]([C@@H](CS1(=O)=O)NC(=O)C2=CC=CC=C2)[NH2+]CC3=CC=CO3
InChI: InChI=1S/C16H18N2O4S/c19-16(12-5-2-1-3-6-12)18-15-11-23(20,21)10-14(15)17-9-13-7-4-8-22-13/h1-8,14-15,17H,9-11H2,(H,18,19)/p+1/t14-,15-/m1/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@H]2[C@@H]3CCCC[C@@]3(CC[NH+]2CC(=O)N)O
InChI: InChI=1S/C21H33N3O2/c1-3-23(4-2)17-10-8-16(9-11-17)20-18-7-5-6-12-21(18,26)13-14-24(20)15-19(22)25/h8-11,18,20,26H,3-7,12-15H2,1-2H3,(H2,22,25)/p+1/t18-,20-,21-/m0/s1
SMILES: COC1=C(C=C(C=C1)C2=NN=C(O2)S[C@@H]3CS(=O)(=O)C[C@@H]3O)OC
InChI: InChI=1S/C14H16N2O6S2/c1-20-10-4-3-8(5-11(10)21-2)13-15-16-14(22-13)23-12-7-24(18,19)6-9(12)17/h3-5,9,12,17H,6-7H2,1-2H3/t9-,12+/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC4([C@@H]5[C@@]3(C[C@@H]6[C@H](C5)OC(O6)(C)C)C)OCCO4)C)[C@H]([C@@H]([C@@H](CO)C(C)C)OCOC)O
InChI: InChI=1S/C35H60O8/c1-20(2)23(18-36)31(39-19-38-8)30(37)21(3)24-9-10-25-22-16-35(40-13-14-41-35)29-15-27-28(43-32(4,5)42-27)17-34(29,7)26(22)11-12-33(24,25)6/h20-31,36-37H,9-19H2,1-8H3/t21-,22-,23-,24+,25-,26-,27-,28+,29-,30+,31+,33+,34+/m0/s1
SMILES: C[N+]1=C(C=CC(=C1)OC(=O)N(C)C)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O.[Cl-]
InChI: InChI=1S/C16H25N2O8.ClH/c1-17(2)16(23)25-10-5-4-9(18(3)6-10)8-24-15-14(22)13(21)12(20)11(7-19)26-15;/h4-6,11-15,19-22H,7-8H2,1-3H3;1H/q+1;/p-1/t11-,12-,13+,14-,15+;/m1./s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=C(C=C3)[N+](=O)[O-])C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OCCN6CC6)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)OCCOCC9=CC=CC=C9
InChI: InChI=1S/C56H66N4O13/c1-2-27-71-56-52(59(35-41-16-20-50-51(31-41)70-38-69-50)55(63)68-30-29-66-36-39-10-4-3-5-11-39)34-48(57-72-37-40-14-17-43(18-15-40)60(64)65)46-32-42(12-6-8-25-61)45(13-7-9-26-62)53(54(46)56)47-33-44(19-21-49(47)73-56)67-28-24-58-22-23-58/h2-5,10-11,14-21,31-33,42,45,52-54,61-62H,1,6-9,12-13,22-30,34-38H2/t42-,45+,52-,53+,54+,56+/m0/s1
SMILES: CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)O)C6=C(C=C5)OCO6)OCO3
InChI: InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3/t17-,18-,20+/m1/s1
SMILES: C[C@H](/C=C/[C@@H](C(C)C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C30H48O3/c1-19(2)25(29(5,6)33)13-10-20(3)26-14-15-27-22(9-8-16-30(26,27)7)11-12-23-17-24(31)18-28(32)21(23)4/h10-13,19-20,24-28,31-33H,4,8-9,14-18H2,1-3,5-7H3/b13-10+,22-11+,23-12-/t20-,24-,25+,26-,27+,28+,30-/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)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CSC7=NC(=C(O7)C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C57H53N3O7S2/c1-38-21-31-49(32-22-38)69(63,64)60-50(34-40-13-6-3-7-14-40)55(62)58-35-42-15-12-20-48(33-42)43-27-29-47(30-28-43)56-65-51(39(2)53(66-56)46-25-23-41(36-61)24-26-46)37-68-57-59-52(44-16-8-4-9-17-44)54(67-57)45-18-10-5-11-19-45/h3-33,39,50-51,53,56,60-61H,34-37H2,1-2H3,(H,58,62)/t39-,50-,51+,53+,56+/m1/s1
SMILES: CN1[C@H](C2=NO[C@@H]([C@H]2C1=O)C3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C19H18N2O2/c1-21-15(12-13-8-4-2-5-9-13)17-16(19(21)22)18(23-20-17)14-10-6-3-7-11-14/h2-11,15-16,18H,12H2,1H3/t15-,16-,18+/m0/s1
SMILES: C1C=C(C[C@@H]([C@@H]1C(=O)O)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])O)Cl
InChI: InChI=1S/C14H13ClN2O6/c15-7-1-3-9(14(20)21)10(5-7)13(19)16-11-6-8(17(22)23)2-4-12(11)18/h1-2,4,6,9-10,18H,3,5H2,(H,16,19)(H,20,21)/t9-,10+/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C(F)(F)F)OC(=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C26H23F3N2O7/c1-14-3-7-16(8-4-14)23(33)36-13-20-19(38-24(34)17-9-5-15(2)6-10-17)11-21(37-20)31-12-18(26(27,28)29)22(32)30-25(31)35/h3-10,12,19-21H,11,13H2,1-2H3,(H,30,32,35)/t19-,20+,21+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CSC(=N4)NCC5CC5)CC[C@@H]6[C@@]3(C=CC(=O)N6C)C
InChI: InChI=1S/C26H37N3OS/c1-25-12-10-19-17(6-9-22-26(19,2)13-11-23(30)29(22)3)18(25)7-8-20(25)21-15-31-24(28-21)27-14-16-4-5-16/h11,13,15-20,22H,4-10,12,14H2,1-3H3,(H,27,28)/t17-,18-,19-,20+,22+,25-,26+/m0/s1
SMILES: C[C@@]1(CC(=C[C@@H]1[Si](C)(C)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C20H34O2Si2/c1-19(2,3)24(7,8)22-16-14-18(20(4,21)15-16)23(5,6)17-12-10-9-11-13-17/h9-14,18,21H,15H2,1-8H3/t18-,20-/m0/s1
SMILES: C[C@]1([C@@H]([C@H](N[C@H]1C2=CNC3=C2N=CN=C3N)CO)O)O
InChI: InChI=1S/C12H17N5O3/c1-12(20)9(17-6(3-18)10(12)19)5-2-14-8-7(5)15-4-16-11(8)13/h2,4,6,9-10,14,17-20H,3H2,1H3,(H2,13,15,16)/t6-,9+,10-,12+/m1/s1
SMILES: CC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@@H]2C3=C(C=C(C=C3)OC)O)C=C)Br
InChI: InChI=1S/C20H19BrO4/c1-4-12-5-8-15-19(24)11(2)9-17(23)20(15,21)18(12)14-7-6-13(25-3)10-16(14)22/h4-7,9-10,15,18,22H,1,8H2,2-3H3/t15-,18+,20+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)NC3=O)SC4=C2SC(=O)N4
InChI: InChI=1S/C15H12N2O3S2/c1-6-2-4-7(5-3-6)8-9-10(13(19)16-12(9)18)21-14-11(8)22-15(20)17-14/h2-5,8-10H,1H3,(H,17,20)(H,16,18,19)/t8-,9-,10+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N3CCCC3)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC6=C(N=CN=C65)N)O
InChI: InChI=1S/C24H33N8O9P/c1-13-8-31(24(36)29-23(13)35)18-6-14(34)17(40-18)10-38-42(37,30-4-2-3-5-30)41-15-7-19(39-16(15)9-33)32-12-28-20-21(25)26-11-27-22(20)32/h8,11-12,14-19,33-34H,2-7,9-10H2,1H3,(H2,25,26,27)(H,29,35,36)/t14-,15-,16+,17+,18+,19+,42?/m0/s1
SMILES: COC1=CC2=C(C=C[N+](=C2C=C1)CCCS(=O)(=O)O)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
InChI: InChI=1S/C23H30N2O5S/c1-3-16-15-25-10-7-17(16)13-22(25)23(26)19-8-11-24(9-4-12-31(27,28)29)21-6-5-18(30-2)14-20(19)21/h3,5-6,8,11,14,16-17,22-23,26H,1,4,7,9-10,12-13,15H2,2H3/p+1/t16-,17-,22+,23-/m0/s1
SMILES: COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)N2CCC[C@H]3[C@H]2CCCC3
InChI: InChI=1S/C20H27NO4S/c1-24-18-12-15(26-2)9-10-16(18)20(23)25-13-19(22)21-11-5-7-14-6-3-4-8-17(14)21/h9-10,12,14,17H,3-8,11,13H2,1-2H3/t14-,17+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H]2[C@H]([C@H]1O[Si](C)(C)C(C)(C)C)O[C@@H](O2)C3=CC=CC=C3)O
InChI: InChI=1S/C20H31NO5Si/c1-12(22)21-14-15(23)17-18(16(14)26-27(5,6)20(2,3)4)25-19(24-17)13-10-8-7-9-11-13/h7-11,14-19,23H,1-6H3,(H,21,22)/t14-,15+,16+,17-,18+,19-/m1/s1
SMILES: [B].CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(OC)OC
InChI: InChI=1S/C33H37N2O9P.B/c1-22-20-35(32(37)34-31(22)36)30-19-28(44-45(40-4)41-5)29(43-30)21-42-33(23-9-7-6-8-10-23,24-11-15-26(38-2)16-12-24)25-13-17-27(39-3)18-14-25;/h6-18,20,28-30H,19,21H2,1-5H3,(H,34,36,37);/t28-,29+,30+;/m0./s1
SMILES: [2H][C@@]\1([C@@H]([C@H]([C@@H](C/C1=N\OCC2=CC=C(C=C2)[N+](=O)[O-])O)O)O)O
InChI: InChI=1S/C13H16N2O7/c16-10-5-9(11(17)13(19)12(10)18)14-22-6-7-1-3-8(4-2-7)15(20)21/h1-4,10-13,16-19H,5-6H2/b14-9+/t10-,11-,12+,13+/m1/s1/i11D
SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=C(C=C(C=C4)C(=O)NCC#CC5=NC6=C(N=CN=C6N5[C@H]7[C@@H]([C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)C(=O)OCC.[Cl-]
InChI: InChI=1S/C42H47N8O17P3.ClH/c1-6-44-28-17-30-26(14-21(28)4)34(27-15-22(5)29(45-7-2)18-31(27)64-30)24-12-11-23(16-25(24)42(54)62-8-3)40(53)46-13-9-10-33-49-35-38(43)47-20-48-39(35)50(33)41-37(52)36(51)32(65-41)19-63-69(58,59)67-70(60,61)66-68(55,56)57;/h11-12,14-18,20,32,36-37,41,44,51-52H,6-8,13,19H2,1-5H3,(H,46,53)(H,58,59)(H,60,61)(H2,43,47,48)(H2,55,56,57);1H/t32-,36-,37-,41-;/m1./s1