EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C(C=C1)C[C@H]2[C@@H]3[C@H]([C@H]4C=C[C@@]3(O4)C(=O)N2CC5=CC=CC=C5)C(=O)O
InChI: InChI=1S/C23H21NO4/c25-21(26)19-18-11-12-23(28-18)20(19)17(13-15-7-3-1-4-8-15)24(22(23)27)14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2,(H,25,26)/t17-,18+,19-,20+,23-/m0/s1
SMILES: CCCNC(=O)C(=O)C(C(C)CC#C)NC(=O)C1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN3CCCS3(=O)=O)C(C)(C)C
InChI: InChI=1S/C35H58N6O7S/c1-12-15-21(3)25(27(42)30(44)36-16-13-2)38-29(43)26-24-22(35(24,10)11)19-41(26)31(45)28(34(7,8)9)39-32(46)37-23(33(4,5)6)20-40-17-14-18-49(40,47)48/h1,21-26,28H,13-20H2,2-11H3,(H,36,44)(H,38,43)(H2,37,39,46)/t21?,22-,23+,24-,25?,26?,28+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)[NH2+][C@@H](C)C(=O)NC2=CC=CC(=C2)C
InChI: InChI=1S/C18H28N2O/c1-12-7-5-9-16(11-12)20-18(21)15(4)19-17-10-6-8-13(2)14(17)3/h5,7,9,11,13-15,17,19H,6,8,10H2,1-4H3,(H,20,21)/p+1/t13-,14-,15-,17-/m0/s1
SMILES: C1C=C[C@H]2[C@H]1CN3[C@H]([C@H]4CC=C[C@@H]4C5=C3C2=CC6=CC=CC=C65)C7=C(C(=CC=C7)Cl)Cl
InChI: InChI=1S/C28H23Cl2N/c29-24-13-5-12-22(26(24)30)27-21-11-4-10-20(21)25-19-8-2-1-6-16(19)14-23-18-9-3-7-17(18)15-31(27)28(23)25/h1-6,8-10,12-14,17-18,20-21,27H,7,11,15H2/t17-,18+,20+,21+,27-/m1/s1
SMILES: C1CN(CCN1CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)S(=O)(=O)C4=CC=CS4
InChI: InChI=1S/C17H21N3O4S2/c21-16-13-4-1-2-5-14(13)17(22)20(16)12-18-7-9-19(10-8-18)26(23,24)15-6-3-11-25-15/h1-3,6,11,13-14H,4-5,7-10,12H2/t13-,14-/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([Se+]1C[C@@H]([C@@H](CO)OS(O)(O)O)O)CO)O)O
InChI: InChI=1S/C9H20O9SSe/c10-1-7(18-19(15,16)17)5(12)3-20-4-6(13)9(14)8(20)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p+1/t5-,6+,7+,8+,9-,20?/m0/s1
SMILES: CC1=CC(=O)C[C@]2([C@@H]1[C@@H]([C@@H](CC2)C(C)C)OC(=O)C)COC(=O)C
InChI: InChI=1S/C19H28O5/c1-11(2)16-6-7-19(10-23-13(4)20)9-15(22)8-12(3)17(19)18(16)24-14(5)21/h8,11,16-18H,6-7,9-10H2,1-5H3/t16-,17-,18+,19-/m0/s1
SMILES: C1C[C@@H]([C@@H](C1)S(=O)(=O)C2=CC=CC=C2)C3=CC(=O)CCC3
InChI: InChI=1S/C17H20O3S/c18-14-7-4-6-13(12-14)16-10-5-11-17(16)21(19,20)15-8-2-1-3-9-15/h1-3,8-9,12,16-17H,4-7,10-11H2/t16-,17-/m1/s1
SMILES: C1C[C@H]2C[C@H]3C[C@]2([C@H](C1)OC(=O)C4=CC=CC=C4)C(=O)C=C3
InChI: InChI=1S/C19H20O3/c20-16-10-9-13-11-15-7-4-8-17(19(15,16)12-13)22-18(21)14-5-2-1-3-6-14/h1-3,5-6,9-10,13,15,17H,4,7-8,11-12H2/t13-,15-,17-,19+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)CCCC(=O)O)CN5CCC6(CC5)C(=O)NCN6C7=CC=CC=C7
InChI: InChI=1S/C44H50N4O7/c1-30-38(27-47-22-20-44(21-23-47)43(53)46-29-48(44)37-12-3-2-4-13-37)54-42(55-41(30)33-18-16-31(28-49)17-19-33)36-11-6-10-35(25-36)34-9-5-8-32(24-34)26-45-39(50)14-7-15-40(51)52/h2-6,8-13,16-19,24-25,30,38,41-42,49H,7,14-15,20-23,26-29H2,1H3,(H,45,50)(H,46,53)(H,51,52)/t30-,38+,41+,42+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@@H]2[C@H](NC(=O)N[C@]2(C(F)(F)F)O)C3=CC(=CC=C3)F
InChI: InChI=1S/C18H14F4N2O3/c19-12-8-4-7-11(9-12)14-13(15(25)10-5-2-1-3-6-10)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17-/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)CO
InChI: InChI=1S/C26H38O9/c1-12(2)17-6-14-7-25(11-29)16-5-4-13(3)15(16)8-24(14,10-28)26(17,25)23(33)35-22-21(32)20(31)19(30)18(9-27)34-22/h6,11-16,18-22,27-28,30-32H,4-5,7-10H2,1-3H3/t13-,14+,15-,16-,18-,19-,20+,21-,22+,24+,25+,26-/m1/s1
SMILES: CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)NC2=CC=C(C=C2)F)OC(=O)C3=CC=CC=C3)OC(=O)C)OC
InChI: InChI=1S/C25H28FNO9/c1-4-32-24-22(31-3)21(34-15(2)28)20(36-23(29)16-8-6-5-7-9-16)19(35-24)14-33-25(30)27-18-12-10-17(26)11-13-18/h5-13,19-22,24H,4,14H2,1-3H3,(H,27,30)/t19-,20-,21+,22-,24+/m1/s1
SMILES: C[C@]12[C@H]3N4CCCN3CC[N+]1(CCN2CC4)CC5=CC=C(C=C5)C=C
InChI: InChI=1S/C21H31N4/c1-3-18-5-7-19(8-6-18)17-25-15-13-23-10-4-9-22-11-12-24(14-16-25)21(25,2)20(22)23/h3,5-8,20H,1,4,9-17H2,2H3/q+1/t20-,21+,25?/m0/s1
SMILES: C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)OC(=O)C)OC(=O)C
InChI: InChI=1S/C37H44O19/c1-9-25-26(15-31(44)47-13-12-24-10-11-28(50-19(3)39)29(14-24)51-20(4)40)27(35(45)46-8)16-49-36(25)56-37-34(54-23(7)43)33(53-22(6)42)32(52-21(5)41)30(55-37)17-48-18(2)38/h9-11,14,16,26,30,32-34,36-37H,12-13,15,17H2,1-8H3/b25-9+/t26-,30+,32+,33-,34+,36-,37-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CC(=C)Br)O)C)C
InChI: InChI=1S/C30H51BrO/c1-19(2)8-7-9-20(3)24-12-13-25-22-10-11-26-23(18-21(4)31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h19-20,22-28,32H,4,7-18H2,1-3,5-6H3/t20-,22+,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1
SMILES: CC1=C(N(C2=CC=CC=C12)C)[C@@H]3[C@@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C36H37NO4/c1-26-30-20-12-13-21-31(30)37(2)33(26)35-36(40-24-29-18-10-5-11-19-29)34(39-23-28-16-8-4-9-17-28)32(41-35)25-38-22-27-14-6-3-7-15-27/h3-21,32,34-36H,22-25H2,1-2H3/t32-,34-,35-,36-/m1/s1
SMILES: C[C@@H]1[C@@H](O[P@](=S)(N1C)OC2=C(C=C(C=C2)Br)Cl)C3=CC=CC=C3
InChI: InChI=1S/C16H16BrClNO2PS/c1-11-16(12-6-4-3-5-7-12)21-22(23,19(11)2)20-15-9-8-13(17)10-14(15)18/h3-11,16H,1-2H3/t11-,16-,22+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@H](C4)CSC5=CC=CC=N5)C)C
InChI: InChI=1S/C33H53NS/c1-23(2)9-8-10-24(3)28-14-15-29-27-13-12-26-21-25(22-35-31-11-6-7-20-34-31)16-18-32(26,4)30(27)17-19-33(28,29)5/h6-7,11,20,23-30H,8-10,12-19,21-22H2,1-5H3/t24-,25-,26+,27?,28-,29?,30?,32+,33-/m1/s1
SMILES: CC1=C([C@@H]2[C@H](C1)C2(C)C)[C@@H]3[C@@H](C(=O)N3C4=CC=C(C=C4)OC)N5C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C27H26N2O4/c1-14-13-19-21(27(19,2)3)20(14)22-23(26(32)28(22)15-9-11-16(33-4)12-10-15)29-24(30)17-7-5-6-8-18(17)25(29)31/h5-12,19,21-23H,13H2,1-4H3/t19-,21-,22+,23-/m0/s1
SMILES: C[Si](C)(C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C17H34O11Si/c1-29(2,3)5-4-25-16-14(24)12(22)15(9(7-19)27-16)28-17-13(23)11(21)10(20)8(6-18)26-17/h8-24H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-,16-,17+/m1/s1
SMILES: COC1=CC=C(C=C1)OCC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C21H24O10/c1-28-11-5-7-12(8-6-11)29-10-14(24)17-13(23)3-2-4-15(17)30-21-20(27)19(26)18(25)16(9-22)31-21/h2-8,16,18-23,25-27H,9-10H2,1H3/t16-,18-,19+,20-,21-/m1/s1
SMILES: COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4S(=O)(=O)C6=CC=CC=C6)[C@@H](O2)C=CC5)C=C1
InChI: InChI=1S/C23H23NO4S/c1-27-19-11-10-15-14-18-17-8-5-9-20-23(17,21(15)22(19)28-20)12-13-24(18)29(25,26)16-6-3-2-4-7-16/h2-7,9-11,17-18,20H,8,12-14H2,1H3/t17-,18+,20-,23+/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34O)C
InChI: InChI=1S/C20H26O4/c1-12(21)24-18-6-5-16-15-4-3-13-11-14(22)7-10-20(13,23)17(15)8-9-19(16,18)2/h7,10-11,15-18,23H,3-6,8-9H2,1-2H3/t15-,16-,17-,18-,19-,20+/m0/s1
SMILES: C=C[C@@H]1[C@H](OC=C2[C@@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9-,10-,11+,12-,14-,15+,16+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CC(F)F)C
InChI: InChI=1S/C17H26F2O4/c1-9-4-5-12-10(2)13(8-14(18)19)20-15-17(12)11(9)6-7-16(3,21-15)22-23-17/h9-15H,4-8H2,1-3H3/t9-,10-,11+,12+,13-,15-,16-,17-/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=C4CNC(=O)C)CN(C)[C@H](C)C5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C41H44N2O4/c1-27-39(25-43(4)28(2)35-22-17-31-9-5-6-10-36(31)23-35)46-41(47-40(27)33-15-13-30(26-44)14-16-33)34-20-18-32(19-21-34)38-12-8-7-11-37(38)24-42-29(3)45/h5-23,27-28,39-41,44H,24-26H2,1-4H3,(H,42,45)/t27-,28+,39+,40+,41+/m0/s1
SMILES: COC1=CC=CC=C1N2[C@H]3CS(=O)(=O)C[C@@H]3SC2=NC(=O)CC4=CC=CC=C4
InChI: InChI=1S/C20H20N2O4S2/c1-26-17-10-6-5-9-15(17)22-16-12-28(24,25)13-18(16)27-20(22)21-19(23)11-14-7-3-2-4-8-14/h2-10,16,18H,11-13H2,1H3/t16-,18-/m0/s1
SMILES: CCOC(=O)[C@]1([C@H](CC(=C2[C@@H]1CCCC2)O[Si](C)(C)C(C)(C)C)C)C
InChI: InChI=1S/C21H38O3Si/c1-9-23-19(22)21(6)15(2)14-18(16-12-10-11-13-17(16)21)24-25(7,8)20(3,4)5/h15,17H,9-14H2,1-8H3/t15-,17-,21-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=C(C=C4)O)F)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)C(=O)C9=CC=CC=C9
InChI: InChI=1S/C45H32ClFN2O6/c46-29-12-7-13-31(23-29)49-42(53)35-24-34-32(39(27-16-21-37(50)36(47)22-27)45(35,44(49)55)28-10-5-2-6-11-28)19-20-33-38(34)43(54)48(41(33)52)30-17-14-26(15-18-30)40(51)25-8-3-1-4-9-25/h1-19,21-23,33-35,38-39,50H,20,24H2/t33-,34+,35-,38-,39-,45+/m0/s1
SMILES: C/C(=C\C1=CC=CC=C1)/C=N\N2[C@@H]([C@@H](C2=O)OC3=CC=CC=C3)/C(=C/C4=CC=CC=C4)/C
InChI: InChI=1S/C28H26N2O2/c1-21(18-23-12-6-3-7-13-23)20-29-30-26(22(2)19-24-14-8-4-9-15-24)27(28(30)31)32-25-16-10-5-11-17-25/h3-20,26-27H,1-2H3/b21-18+,22-19+,29-20-/t26-,27+/m1/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CC(=O)NC3=C(C=C(C=C3)Cl)F
InChI: InChI=1S/C16H14ClFN2O3/c17-9-5-6-13(12(18)7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-2,5-7,10-11H,3-4,8H2,(H,19,21)/t10-,11-/m0/s1
SMILES: CCOC1=CC=CC(=C1O)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)CCCC(=O)O)C(=O)N(C3=O)CCCC(=O)O
InChI: InChI=1S/C30H34N2O10/c1-2-42-20-7-3-6-16(26(20)37)23-15-10-11-17-24(29(40)31(27(17)38)12-4-8-21(33)34)18(15)14-19-25(23)30(41)32(28(19)39)13-5-9-22(35)36/h3,6-7,10,17-19,23-25,37H,2,4-5,8-9,11-14H2,1H3,(H,33,34)(H,35,36)/t17-,18+,19+,23+,24-,25+/m0/s1
SMILES: C[C@H]1CN(CC[C@@H]1NC2=CC=CC=C2)C[C@H](C3=CC=CC=C3)O
InChI: InChI=1S/C20H26N2O/c1-16-14-22(15-20(23)17-8-4-2-5-9-17)13-12-19(16)21-18-10-6-3-7-11-18/h2-11,16,19-21,23H,12-15H2,1H3/t16-,19-,20+/m0/s1
SMILES: C[C@@H]1C/C=C/CC2=CC=CC=C2C(=O)OCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H34O3Si/c1-17-11-7-8-12-18-13-9-10-14-19(18)21(23)24-16-15-20(17)25-26(5,6)22(2,3)4/h7-10,13-14,17,20H,11-12,15-16H2,1-6H3/b8-7+/t17-,20+/m1/s1
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
InChI: InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
SMILES: CC1=CC=C(C=C1)NCN2C(=O)[C@@H]3CC=C(C[C@@H]3C2=O)Cl
InChI: InChI=1S/C16H17ClN2O2/c1-10-2-5-12(6-3-10)18-9-19-15(20)13-7-4-11(17)8-14(13)16(19)21/h2-6,13-14,18H,7-9H2,1H3/t13-,14+/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=C(C=C5OC)O)OC)C(=O)N(C4=O)CC6=CC=CS6)Cl
InChI: InChI=1S/C28H26Cl2N2O7S/c1-31-25(36)27(29)11-17-15(6-7-16-20(17)24(35)32(23(16)34)12-14-5-4-8-40-14)22(28(27,30)26(31)37)21-18(38-2)9-13(33)10-19(21)39-3/h4-6,8-10,16-17,20,22,33H,7,11-12H2,1-3H3/t16-,17+,20-,22+,27+,28-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](COC(=O)C)C(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI: InChI=1S/C23H35N6O11PS/c1-13-10-29(22(34)25-19(13)31)18-9-15(26-28-24)17(40-18)12-39-41(35,38-7-8-42-21(33)23(3,4)5)27-16(20(32)36-6)11-37-14(2)30/h10,15-18H,7-9,11-12H2,1-6H3,(H,27,35)(H,25,31,34)/t15-,16-,17+,18+,41?/m0/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+/m1/s1
SMILES: CC(C)[C@@H]\1[C@@H](N[C@@H](C/C1=N\O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H24N2O/c1-14(2)19-18(22-23)13-17(15-9-5-3-6-10-15)21-20(19)16-11-7-4-8-12-16/h3-12,14,17,19-21,23H,13H2,1-2H3/b22-18+/t17-,19-,20-/m0/s1
SMILES: CCCCC/C=C/C(=O)O[C@@H]1C[C@H]2[C@H](CCC[C@H]2N[C@H]1C)CCCC[C@@H](CCC)O
InChI: InChI=1S/C26H47NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h9,18,20-25,27-28H,4-8,10-17,19H2,1-3H3/b18-9+/t20-,21-,22+,23-,24+,25+/m0/s1
SMILES: C[C@@]12CC[C@]3(CC[C@H](C3[C@H]1CC[C@H]4[C@]2(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C(=C)C=O)C(=O)O
InChI: InChI=1S/C30H46O4/c1-18(17-31)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-27(4)12-11-23(32)26(2,3)21(27)10-13-29(22,28)6/h17,19-24,32H,1,7-16H2,2-6H3,(H,33,34)/t19-,20+,21?,22+,23-,24?,27-,28+,29+,30-/m0/s1
SMILES: C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(CCCO2)[C@]3(C1=O)CCCO3
InChI: InChI=1S/C18H32O4Si/c1-16(2,3)23(4,5)22-14-8-11-17(9-6-12-20-17)18(15(14)19)10-7-13-21-18/h14H,6-13H2,1-5H3/t14-,17+,18+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C3=C(N=CN=C32)N)C#N)O)O)O
InChI: InChI=1S/C13H15N5O4/c1-5(19)10-8(20)9(21)13(22-10)18-3-6(2-14)7-11(15)16-4-17-12(7)18/h3-5,8-10,13,19-21H,1H3,(H2,15,16,17)/t5-,8+,9-,10-,13-/m1/s1
SMILES: COC(=O)[C@H]1[C@@H]([C@@H]1C2=CC=C(C=C2)F)/C=C/[Si](C)(C)C
InChI: InChI=1S/C16H21FO2Si/c1-19-16(18)15-13(9-10-20(2,3)4)14(15)11-5-7-12(17)8-6-11/h5-10,13-15H,1-4H3/b10-9+/t13-,14+,15+/m1/s1
SMILES: CC(=O)OCC12[C@H]([C@H](CC(C13C(C(C(=O)[C@H]2OC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC5=CC=CC=C5
InChI: InChI=1S/C33H38O11/c1-19(34)39-18-32-27(42-22-13-9-7-10-14-22)24(40-20(2)35)17-31(6,38)33(32)28(41-21(3)36)25(30(4,5)44-33)26(37)29(32)43-23-15-11-8-12-16-23/h7-16,24-25,27-29,38H,17-18H2,1-6H3/t24-,25?,27-,28?,29+,31?,32?,33?/m0/s1
SMILES: C1CC2CCC1[C@@H]3[C@]2(C(=O)N(N3)C4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F)O
InChI: InChI=1S/C16H16F3N3O4/c17-16(18,19)11-7-10(5-6-12(11)22(25)26)21-14(23)15(24)9-3-1-8(2-4-9)13(15)20-21/h5-9,13,20,24H,1-4H2/t8?,9?,13-,15-/m1/s1
SMILES: CCOC(C)O[C@H]1C=C[C@@H]([C@@H](O1)[C@@H]2[C@H](O2)C3=CC=CC=C3)O
InChI: InChI=1S/C17H22O5/c1-3-19-11(2)20-14-10-9-13(18)16(21-14)17-15(22-17)12-7-5-4-6-8-12/h4-11,13-18H,3H2,1-2H3/t11?,13-,14+,15+,16+,17-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2COC3=NC(=O)C=CN3[C@@H]([C@@H]1O[Si](C)(C)C(C)(C)C)O2
InChI: InChI=1S/C21H38N2O5Si2/c1-20(2,3)29(7,8)27-16-14-13-25-19-22-15(24)11-12-23(19)18(26-14)17(16)28-30(9,10)21(4,5)6/h11-12,14,16-18H,13H2,1-10H3/t14-,16-,17-,18-/m1/s1
SMILES: CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](CCO[C@@H](C[C@@H]3CCO[C@@H](O3)/C=C/C([C@@]1(O2)O)(C)C)C(C)(C)C)O)[C@@H](C)O
InChI: InChI=1S/C40H66O13/c1-9-10-11-12-13-14-33(43)52-37-27(22-34(44)47-8)21-30-24-31(26(2)41)51-35(45)23-28(42)16-19-48-32(38(3,4)5)25-29-17-20-49-36(50-29)15-18-39(6,7)40(37,46)53-30/h15,18,22,26,28-32,36-37,41-42,46H,9-14,16-17,19-21,23-25H2,1-8H3/b18-15+,27-22+/t26-,28-,29+,30+,31-,32+,36+,37+,40-/m1/s1
SMILES: CN1[C@H]([C@H](CC1=O)C2=CC(=CC=C2)F)[C@@H](C3=CC=C(S3)C4=CC=C(C=C4)F)O
InChI: InChI=1S/C22H19F2NO2S/c1-25-20(26)12-17(14-3-2-4-16(24)11-14)21(25)22(27)19-10-9-18(28-19)13-5-7-15(23)8-6-13/h2-11,17,21-22,27H,12H2,1H3/t17-,21-,22-/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=CC=C3C(F)(F)F)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H15F3N2O2/c20-19(21,22)16-6-2-5-15-13-3-1-4-14(13)17(23-18(15)16)11-7-9-12(10-8-11)24(25)26/h1-3,5-10,13-14,17,23H,4H2/t13-,14-,17-/m0/s1
SMILES: CCSC1=NN2[C@@H]([C@H]3C(=O)CCC=C3NC2=N1)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C19H20N4OS/c1-2-25-19-21-18-20-14-9-6-10-16(24)17(14)15(23(18)22-19)12-11-13-7-4-3-5-8-13/h3-5,7-9,11-12,15,17H,2,6,10H2,1H3,(H,20,21,22)/b12-11+/t15-,17+/m1/s1
SMILES: C[C@]12CCC[C@]3([C@@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4C[NH+]5CCC6(CC5)OCCO6)CO3
InChI: InChI=1S/C22H33NO5/c1-20-3-2-4-21(14-27-21)18(20)11-15-16(19(24)28-17(15)12-20)13-23-7-5-22(6-8-23)25-9-10-26-22/h15-18H,2-14H2,1H3/p+1/t15-,16-,17-,18-,20-,21-/m1/s1
SMILES: CCOC1=C(C2=CC=CC=C2C=C1)/C=N/NC(=O)[C@@H]3C[C@H]3C4=CC=C(C=C4)C(C)(C)C
InChI: InChI=1S/C27H30N2O2/c1-5-31-25-15-12-18-8-6-7-9-21(18)24(25)17-28-29-26(30)23-16-22(23)19-10-13-20(14-11-19)27(2,3)4/h6-15,17,22-23H,5,16H2,1-4H3,(H,29,30)/b28-17+/t22-,23+/m0/s1
SMILES: CC(C)[C@H]1CC[C@]2([C@H]3CCC4=C([C@]2([C@H]1N(C3)C(=O)NC5=CC=CC=C5)CCOC(=O)NC6=CC=CC=C6)CCC4)C
InChI: InChI=1S/C35H45N3O3/c1-24(2)29-19-20-34(3)26-18-17-25-11-10-16-30(25)35(34,21-22-41-33(40)37-28-14-8-5-9-15-28)31(29)38(23-26)32(39)36-27-12-6-4-7-13-27/h4-9,12-15,24,26,29,31H,10-11,16-23H2,1-3H3,(H,36,39)(H,37,40)/t26-,29+,31-,34-,35-/m0/s1
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C=CC(=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI: InChI=1S/C27H20O12/c28-13-7-16(30)14-9-21(39-27(37)12-5-17(31)23(34)18(32)6-12)26(38-20(14)8-13)11-3-10-1-2-15(29)24(35)22(10)25(36)19(33)4-11/h1-8,21,26,28-32,34-35H,9H2,(H,33,36)/t21-,26-/m1/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)O)C2=C(N(N(C2=O)C3=CC=CC=C3)C)C)CCCO
InChI: InChI=1S/C22H28N2O6/c1-4-29-22-16(11-8-12-25)17(13-18(30-22)21(27)28)19-14(2)23(3)24(20(19)26)15-9-6-5-7-10-15/h5-7,9-10,13,16-17,22,25H,4,8,11-12H2,1-3H3,(H,27,28)/t16-,17-,22+/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](C(=C(NC1=O)SCC2=CC=CC=C2)C#N)C3=CC=CS3
InChI: InChI=1S/C20H18N2O3S2/c1-2-25-20(24)17-16(15-9-6-10-26-15)14(11-21)19(22-18(17)23)27-12-13-7-4-3-5-8-13/h3-10,16-17H,2,12H2,1H3,(H,22,23)/t16-,17-/m1/s1
SMILES: CC1=CC=C(C=C1)CN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)CO)C(=O)NCCO)C(=O)CC5=CC=CC=C5
InChI: InChI=1S/C33H36N2O7/c1-20-8-10-22(11-9-20)18-35(28(38)16-21-6-4-3-5-7-21)26-17-25(33(40)34-12-13-36)29-24-14-23(19-37)15-27(41-2)31(24)42-32(29)30(26)39/h3-11,14-15,17,26,29-30,32,36-37,39H,12-13,16,18-19H2,1-2H3,(H,34,40)/t26-,29+,30+,32+/m1/s1
SMILES: C=CCCCCC(=O)N(CC1=CC=CC=C1F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=CC=CC=C3I)C(=O)NCCO
InChI: InChI=1S/C29H34FIN2O5/c1-2-3-4-5-14-27(35)33(19-20-10-6-7-11-22(20)30)24-17-21(29(37)32-15-16-34)18-26(28(24)36)38-25-13-9-8-12-23(25)31/h2,6-13,18,24,26,28,34,36H,1,3-5,14-17,19H2,(H,32,37)/t24-,26+,28+/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C)C)O4)C
InChI: InChI=1S/C23H34O4/c1-13(24)17-5-6-18-16-11-20-23(27-20)12-15(26-14(2)25)7-10-22(23,4)19(16)8-9-21(17,18)3/h15-20H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,20+,21+,22+,23+/m0/s1
SMILES: CC1([C@H]2[C@@H]1C(=O)N(N=C2O[C@@H]3[C@H](C(OC4=C3C=C(C=C4)C#N)(C)C)O)C)C
InChI: InChI=1S/C20H23N3O4/c1-19(2)13-14(19)18(25)23(5)22-17(13)26-15-11-8-10(9-21)6-7-12(11)27-20(3,4)16(15)24/h6-8,13-16,24H,1-5H3/t13-,14+,15-,16+/m0/s1
SMILES: CC1=CC2=C([C@@H]3C4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)C#N)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)OC(=O)[C@H](C)NC(=O)OC(C)(C)C)OC)OCO7)C)OC(=O)C)C(=C1OC)O
InChI: InChI=1S/C48H55N5O13S/c1-21-13-26-14-28-29(17-49)53-30-18-61-45(57)48(27-16-31(59-9)32(15-25(27)11-12-50-48)65-44(56)23(3)51-46(58)66-47(5,6)7)19-67-43(37(53)36(52(28)8)33(26)38(55)39(21)60-10)35-34(30)42-41(62-20-63-42)22(2)40(35)64-24(4)54/h13,15-16,23,28-30,36-37,43,50,55H,11-12,14,18-20H2,1-10H3,(H,51,58)/t23-,28-,29-,30-,36+,37?,43+,48+/m0/s1
SMILES: C1[C@@H]([C@H]([C@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)NC5=CC=CC(=C5)C(F)(F)F)NC(=O)OCC6=CC=CC=C6
InChI: InChI=1S/C41H43F3N4O11/c42-41(43,44)27-12-7-13-28(18-27)45-39(54)48-33-35(52)34(51)31(20-50)58-38(33)59-36-29(46-40(55)57-21-23-8-3-1-4-9-23)22-56-30(19-49)32(36)47-37(53)26-16-14-25(15-17-26)24-10-5-2-6-11-24/h1-18,29-36,38,49-52H,19-22H2,(H,46,55)(H,47,53)(H2,45,48,54)/t29-,30+,31+,32-,33+,34+,35+,36+,38-/m0/s1
SMILES: COC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C([C@H]([C@@H](C(=O)N2)C(=O)OC)C3=CC=C(C=C3)Cl)C#N
InChI: InChI=1S/C23H19Cl2N3O5S/c1-32-17-8-7-14(25)9-16(17)27-18(29)11-34-22-15(10-26)19(12-3-5-13(24)6-4-12)20(21(30)28-22)23(31)33-2/h3-9,19-20H,11H2,1-2H3,(H,27,29)(H,28,30)/t19-,20+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H](C=C[C@H](O1)C2=CC=CC=C2)OC3=CC=C(C=C3)OC
InChI: InChI=1S/C21H22O5/c1-15(22)24-14-21-20(25-18-10-8-17(23-2)9-11-18)13-12-19(26-21)16-6-4-3-5-7-16/h3-13,19-21H,14H2,1-2H3/t19-,20-,21+/m0/s1
SMILES: C1C=CC[C@@H]([C@H]1C(=O)NC2=CC=CC(=C2)C(=O)NC3=NC=CS3)C(=O)O
InChI: InChI=1S/C18H17N3O4S/c22-15(21-18-19-8-9-26-18)11-4-3-5-12(10-11)20-16(23)13-6-1-2-7-14(13)17(24)25/h1-5,8-10,13-14H,6-7H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)OC(=O)[C@@H](C)C(C)O
InChI: InChI=1S/C24H36O6/c1-13-9-17-6-5-14(2)20(8-7-19-11-18(26)12-22(27)29-19)23(17)21(10-13)30-24(28)15(3)16(4)25/h5-6,9,13-16,18-21,23,25-26H,7-8,10-12H2,1-4H3/t13-,14-,15-,16?,18+,19+,20-,21-,23-/m0/s1
SMILES: CCCCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(CC1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3CC([C@@H]5O)[N+]6(CCCCC6)C)C
InChI: InChI=1S/C36H64N2O3/c1-6-7-14-33(39)41-32-23-26-15-16-27-28(36(26,3)25-31(32)38(5)21-12-9-13-22-38)17-18-35(2)29(27)24-30(34(35)40)37(4)19-10-8-11-20-37/h26-32,34,40H,6-25H2,1-5H3/q+2/t26-,27+,28-,29-,30?,31?,32-,34-,35-,36-/m0/s1
SMILES: CCCN1C(=O)C2=CC=CC=C2N=C1S[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C
InChI: InChI=1S/C21H29N3O2S/c1-4-13-24-20(26)16-10-6-8-12-18(16)23-21(24)27-15(3)19(25)22-17-11-7-5-9-14(17)2/h6,8,10,12,14-15,17H,4-5,7,9,11,13H2,1-3H3,(H,22,25)/t14-,15-,17+/m0/s1
SMILES: C1C[C@H]2[C@@H](C1)[C@H]3C[C@@H]2C[C@@H]3OC(=S)[S-].C1C[C@H]2[C@@H](C1)[C@H]3C[C@@H]2C[C@@H]3OC(=S)[S-].[Pt+2]
InChI: InChI=1S/2C11H16OS2.Pt/c2*13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8;/h2*6-10H,1-5H2,(H,13,14);/q;;+2/p-2/t2*6-,7-,8-,9-,10+;/m11./s1
SMILES: C1=CC=C2C(=C1)C=CC3=CC4=C(C=C[C@H]([C@@H]4O)O)C=C32
InChI: InChI=1S/C18H14O2/c19-17-8-7-13-9-15-12(10-16(13)18(17)20)6-5-11-3-1-2-4-14(11)15/h1-10,17-20H/t17-,18-/m1/s1
SMILES: C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)C4=CC(=CC=C4)O)O)O
InChI: InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)10-31-22(13)34-23-18(27)17(26)19(16(9-24)32-23)33-20(28)11-4-3-5-12(25)8-11/h2-5,8,10,13-14,16-19,22-27H,1,6-7,9H2/t13-,14+,16-,17-,18-,19-,22+,23+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)CCCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C25H28F6O5/c1-13-6-7-19-17(20(32)33-21-23(19)18(13)8-9-22(2,34-21)35-36-23)5-3-4-14-10-15(24(26,27)28)12-16(11-14)25(29,30)31/h10-13,17-19,21H,3-9H2,1-2H3/t13-,17-,18+,19+,21-,22+,23-/m1/s1
SMILES: CC(C)C[C@H]1[C@@H](OC(N1C(=O)OC(C)(C)C)(C)C)[C@@H]2CC(=C)C[C@H]2C(=O)OC
InChI: InChI=1S/C22H37NO5/c1-13(2)10-17-18(15-11-14(3)12-16(15)19(24)26-9)27-22(7,8)23(17)20(25)28-21(4,5)6/h13,15-18H,3,10-12H2,1-2,4-9H3/t15-,16-,17+,18+/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCCOC(C)C)O2
InChI: InChI=1S/C17H25NO5/c1-4-21-16(20)13-12-6-7-17(23-12)10-18(15(19)14(13)17)8-5-9-22-11(2)3/h6-7,11-14H,4-5,8-10H2,1-3H3/t12-,13-,14+,17-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CNC(=O)CC2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C23H28N2O4/c1-16-7-2-5-12-20(16)25-22(27)15-29-23(28)14-24-21(26)13-18-10-6-9-17-8-3-4-11-19(17)18/h3-4,6,8-11,16,20H,2,5,7,12-15H2,1H3,(H,24,26)(H,25,27)/t16-,20-/m1/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC6=CC=CC=C65)O)C7=CC=C(C=C7)Cl)NC8=C(C=C(C=N8)C(F)(F)F)Cl
InChI: InChI=1S/C38H29Cl2F3N4O5/c1-2-46-33(49)24-13-12-23-25(29(24)35(46)51)16-26-34(50)47(45-32-27(40)15-20(17-44-32)38(41,42)43)36(52)37(26,19-8-10-21(39)11-9-19)31(23)30-22-6-4-3-5-18(22)7-14-28(30)48/h3-12,14-15,17,24-26,29,31,48H,2,13,16H2,1H3,(H,44,45)/t24-,25+,26-,29-,31+,37+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@H]2[C@H]1C[C@H](C(=C2)C)OC(=O)C3=CC=CC=C3)[C@@H](C)C(=O)O
InChI: InChI=1S/C22H28O4/c1-13-9-10-17(15(3)21(23)24)19-11-14(2)20(12-18(13)19)26-22(25)16-7-5-4-6-8-16/h4-8,11,13,15,17-20H,9-10,12H2,1-3H3,(H,23,24)/t13-,15-,17+,18+,19+,20-/m1/s1
SMILES: C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C(=O)N3CCCC3C(=O)OC(C)(C)C
InChI: InChI=1S/C17H24N2O8S/c1-16(2,3)27-14(23)9-6-5-7-18(9)15(24)17(4)12(13(21)22)19-10(20)8-11(19)28(17,25)26/h9,11-12H,5-8H2,1-4H3,(H,21,22)/t9?,11-,12+,17-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)C2=CC(=NN2)C3=CC=CC=C3
InChI: InChI=1S/C19H25N5OS/c1-12-7-6-10-15(13(12)2)20-19(26)24-23-18(25)17-11-16(21-22-17)14-8-4-3-5-9-14/h3-5,8-9,11-13,15H,6-7,10H2,1-2H3,(H,21,22)(H,23,25)(H2,20,24,26)/t12-,13+,15+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H](CC[C@]2(CC3=C1N=C(S3)NC(=O)CN(C)C)C)[C@H](C)C(=O)N(C)CC4=CC=CC=C4)O
InChI: InChI=1S/C28H40N4O3S/c1-17(26(35)32(6)15-19-10-8-7-9-11-19)20-12-13-28(3)14-21-24(18(2)23(28)25(20)34)30-27(36-21)29-22(33)16-31(4)5/h7-11,17-18,20,23,25,34H,12-16H2,1-6H3,(H,29,30,33)/t17-,18-,20-,23+,25-,28-/m0/s1
SMILES: C1=CC=[N+](C=C1)[C@@H]2[C@H](C(=C(NC2=O)S)C#N)C3=CN=CC=C3
InChI: InChI=1S/C16H12N4OS/c17-9-12-13(11-5-4-6-18-10-11)14(15(21)19-16(12)22)20-7-2-1-3-8-20/h1-8,10,13-14H,(H-,19,21,22)/p+1/t13-,14+/m0/s1
SMILES: C1C[C@H]2[C@H](C1)[C@@H]\3C[C@H]2C/C3=N\NC(=S)NCC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C19H23N3O2S/c25-19(20-9-11-4-5-17-18(6-11)24-10-23-17)22-21-16-8-12-7-15(16)14-3-1-2-13(12)14/h4-6,12-15H,1-3,7-10H2,(H2,20,22,25)/b21-16+/t12-,13+,14-,15-/m0/s1