EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCC1=CC=C(C=C1)NC(=O)CSC2=C([C@@H]([C@@H](C(=O)N2)C(=O)OC)C3=CC=CC=C3Cl)C#N
InChI: InChI=1S/C24H22ClN3O4S/c1-3-14-8-10-15(11-9-14)27-19(29)13-33-23-17(12-26)20(16-6-4-5-7-18(16)25)21(22(30)28-23)24(31)32-2/h4-11,20-21H,3,13H2,1-2H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=O)NC3=CC=CC(=C3)C(F)(F)F)NS(=O)(=O)C4=CC=CS4
InChI: InChI=1S/C18H17F3N2O6S2/c19-18(20,21)10-3-1-4-11(7-10)22-17(24)29-13-9-28-15-12(8-27-16(13)15)23-31(25,26)14-5-2-6-30-14/h1-7,12-13,15-16,23H,8-9H2,(H,22,24)/t12-,13+,15+,16+/m0/s1
SMILES: CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2[C@H](C3CCC2CC3)N(C)C.Cl
InChI: InChI=1S/C22H34N2O3.ClH/c1-4-5-6-14-26-19-9-7-8-18(15-19)23-22(25)27-21-17-12-10-16(11-13-17)20(21)24(2)3;/h7-9,15-17,20-21H,4-6,10-14H2,1-3H3,(H,23,25);1H/t16?,17?,20-,21-;/m0./s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CCCN2C(=O)C3(CCCC3)NC2=O
InChI: InChI=1S/C20H31N3O5/c1-14-7-2-3-8-15(14)21-16(24)13-28-17(25)9-6-12-23-18(26)20(22-19(23)27)10-4-5-11-20/h14-15H,2-13H2,1H3,(H,21,24)(H,22,27)/t14-,15-/m1/s1
SMILES: C[C@@]12C[C@@H](CC(=O)N1[C@H]([C@@H](O2)C3=CC=CC=C3)COC)CCCCI
InChI: InChI=1S/C20H28INO3/c1-20-13-15(8-6-7-11-21)12-18(23)22(20)17(14-24-2)19(25-20)16-9-4-3-5-10-16/h3-5,9-10,15,17,19H,6-8,11-14H2,1-2H3/t15-,17+,19+,20-/m1/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(CC5=CC6=C(C=C5)OCO6)C(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-])OCC=C
InChI: InChI=1S/C59H78N4O12/c1-4-7-8-9-10-11-12-13-14-17-32-60-58(67)74-46-28-30-51-49(38-46)56-47(21-16-19-34-65)44(20-15-18-33-64)37-48-50(61-73-6-3)39-54(59(75-51,57(48)56)72-35-5-2)62(40-43-24-29-52-53(36-43)71-41-70-52)55(66)31-25-42-22-26-45(27-23-42)63(68)69/h5,22-31,36-38,44,47,54,56-57,64-65H,2,4,6-21,32-35,39-41H2,1,3H3,(H,60,67)/t44-,47+,54-,56+,57+,59+/m0/s1
SMILES: C[C@@]12CCC[C@H]([C@@H](C1(C)C)C([C@@]2(C)CC=C)OC(=S)S)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H42O2S2Si/c1-11-14-22(7)18(24-19(26)27)17-16(25-28(9,10)20(2,3)4)13-12-15-23(22,8)21(17,5)6/h11,16-18H,1,12-15H2,2-10H3,(H,26,27)/t16-,17-,18?,22-,23-/m1/s1
SMILES: CC[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
InChI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24-,25-/m1/s1
SMILES: CC(=C)C[C@H]1[C@@H]2C(=C[C@H](O1)CCCC=C)[C@@H]3[C@H](O2)OC(O3)(C)C
InChI: InChI=1S/C19H28O4/c1-6-7-8-9-13-11-14-16(15(20-13)10-12(2)3)21-18-17(14)22-19(4,5)23-18/h6,11,13,15-18H,1-2,7-10H2,3-5H3/t13-,15+,16+,17-,18-/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)C(=O)N2CCN(CC2)C3=CC=CC=C3Cl)C(=O)O
InChI: InChI=1S/C18H23ClN2O3/c19-15-7-3-4-8-16(15)20-9-11-21(12-10-20)17(22)13-5-1-2-6-14(13)18(23)24/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,23,24)/t13-,14-/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C
InChI: InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18-,19+,20-,23+,24+,25-/m1/s1
SMILES: CC(=O)C1=C(N=C(N(C1=O)C)SC)N[C@H]2[C@@H]([C@H]([C@@H](CO2)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H25N3O9S/c1-8(23)13-16(21-19(32-6)22(5)18(13)27)20-17-15(31-11(4)26)14(30-10(3)25)12(7-28-17)29-9(2)24/h12,14-15,17,20H,7H2,1-6H3/t12-,14+,15-,17-/m1/s1
SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C34CO4)O2)OC(=O)C(C)O)C)CO
InChI: InChI=1S/C18H24O8/c1-8-4-11-17(6-19,13(22)12(8)21)16(3)5-10(25-15(23)9(2)20)14(26-11)18(16)7-24-18/h4,9-11,13-14,19-20,22H,5-7H2,1-3H3/t9?,10-,11-,13-,14-,16-,17-,18?/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)N4C(=O)C5=CC=CC=C5C4=O)CN(C)[C@H](C)[C@H](C6=CC=CC=C6)O
InChI: InChI=1S/C37H38N2O6/c1-23-32(21-38(3)24(2)33(41)26-9-5-4-6-10-26)44-37(45-34(23)27-15-13-25(22-40)14-16-27)28-17-19-29(20-18-28)39-35(42)30-11-7-8-12-31(30)36(39)43/h4-20,23-24,32-34,37,40-41H,21-22H2,1-3H3/t23-,24-,32+,33-,34+,37+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CCC2=NC(=NO2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H22ClN3O2/c1-12-4-2-3-5-15(12)20-16(23)10-11-17-21-18(22-24-17)13-6-8-14(19)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H,20,23)/t12-,15-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H](CCO)O)(C(=O)O)O)O
InChI: InChI=1S/C11H19NO8/c1-5(14)12-8-7(16)4-11(19,10(17)18)20-9(8)6(15)2-3-13/h6-9,13,15-16,19H,2-4H2,1H3,(H,12,14)(H,17,18)/t6-,7+,8-,9+,11+/m1/s1
SMILES: C1[C@H]([C@@H](C(C1O)[N+](=O)[O-])C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C17H17NO3/c19-15-11-14(12-7-3-1-4-8-12)16(17(15)18(20)21)13-9-5-2-6-10-13/h1-10,14-17,19H,11H2/t14-,15?,16-,17?/m0/s1
SMILES: COC1=C(C(=C2C3=C[C@H]4[C@H](C(C[C@@]3(O4)C5=NC=CC1=C25)(OC)OC)O)OC)OC
InChI: InChI=1S/C21H23NO7/c1-24-15-10-6-7-22-18-13(10)14(16(25-2)17(15)26-3)11-8-12-19(23)21(27-4,28-5)9-20(11,18)29-12/h6-8,12,19,23H,9H2,1-5H3/t12-,19+,20-/m0/s1
SMILES: C1CC[C@@H]([C@H](C1)N=CC2=CC=CC=C2O)N=CC3=CC=CC=C3O
InChI: InChI=1S/C20H22N2O2/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24/h1-2,5-8,11-14,17-18,23-24H,3-4,9-10H2/t17-,18-/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)NC3=C(N=CC=C3)Cl
InChI: InChI=1S/C19H23ClN4O5/c1-11-6-3-4-8-19(11)17(27)24(18(28)23-19)10-14(25)29-12(2)16(26)22-13-7-5-9-21-15(13)20/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,22,26)(H,23,28)/t11-,12+,19-/m1/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)OC
InChI: InChI=1S/C17H19NO5/c1-21-9-3-4-11(13(7-9)22-2)18-16(19)14-8-5-10-12(6-8)23-17(20)15(10)14/h3-4,7-8,10,12,14-15H,5-6H2,1-2H3,(H,18,19)/t8-,10+,12+,14-,15-/m1/s1
SMILES: C1C[C@@H](CC=C1)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(C=CC(=C4N2)C(=O)O)[N+](=O)[O-]
InChI: InChI=1S/C19H20N2O4/c22-19(23)14-9-10-15(21(24)25)16-12-7-4-8-13(12)17(20-18(14)16)11-5-2-1-3-6-11/h1-2,4,7,9-13,17,20H,3,5-6,8H2,(H,22,23)/t11-,12+,13-,17-/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=C(C=C5)N
InChI: InChI=1S/C22H20N2O2/c23-17-7-1-13(2-8-17)11-14-3-9-18(10-4-14)24-21(25)19-15-5-6-16(12-15)20(19)22(24)26/h1-10,15-16,19-20H,11-12,23H2/t15-,16+,19+,20-
SMILES: CCOC(=O)C(CC1=CC=C(C=C1)OCC(C)[C@H]2[C@H]3[C@@H](CO2)OC(O3)(C)C)C(=O)OCC
InChI: InChI=1S/C24H34O8/c1-6-27-22(25)18(23(26)28-7-2)12-16-8-10-17(11-9-16)29-13-15(3)20-21-19(14-30-20)31-24(4,5)32-21/h8-11,15,18-21H,6-7,12-14H2,1-5H3/t15?,19-,20+,21-/m1/s1
SMILES: CC1=C(/C(=C/[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/CN5[C@@H]([C@@H]1O)[C@H](C5=O)OC)C
InChI: InChI=1S/C12H16NO3.3C6H5.Sn/c1-6-5-13-9(11(16-4)12(13)15)10(14)8(3)7(6)2;3*1-2-4-6-5-3-1;/h1,9-11,14H,5H2,2-4H3;3*1-5H;/t9-,10+,11+;;;;/m0..../s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)NC)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C16H26N4O6S2/c1-7-12-11(8(2)21)15(22)20(12)13(16(23)24)14(7)27-10-4-9(18-6-10)5-19-28(25,26)17-3/h7-12,17-19,21H,4-6H2,1-3H3,(H,23,24)/t7-,8-,9+,10+,11-,12-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)NS(=O)(=O)O)O)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)OS(=O)(=O)O
InChI: InChI=1S/C12H17NO15S2/c14-3-1-4(10(16)17)25-12(8(3)28-30(21,22)23)27-9-5-2-24-11(26-5)6(7(9)15)13-29(18,19)20/h1,3,5-9,11-15H,2H2,(H,16,17)(H,18,19,20)(H,21,22,23)/t3-,5+,6+,7+,8+,9+,11+,12-/m0/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)OC(F)(F)F)C4=CC=C(C=C4)F
InChI: InChI=1S/C19H15F4NO/c20-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(25-19(21,22)23)8-9-17(16)24-18/h1-2,4-10,14-15,18,24H,3H2/t14-,15-,18+/m1/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)N)O)O
InChI: InChI=1S/C17H35NO10Si/c1-29(2,3)5-4-25-17-14(24)13(23)15(9(7-20)27-17)28-16-10(18)12(22)11(21)8(6-19)26-16/h8-17,19-24H,4-7,18H2,1-3H3/t8-,9-,10-,11+,12-,13-,14-,15+,16-,17-/m1/s1
SMILES: CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C/C=C/[C@@H](C)C(=O)OC)/C
InChI: InChI=1S/C25H40O2/c1-18(10-8-11-20(3)23(26)27-7)12-14-21-19(2)13-15-22-24(4,5)16-9-17-25(21,22)6/h8,10-11,20,22H,9,12-17H2,1-7H3/b11-8+,18-10+/t20-,22+,25-/m1/s1
SMILES: CC1(C=N[C@H](S1)[C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C)C
InChI: InChI=1S/C16H25NO5S/c1-14(2)7-17-12(23-14)10-8-9(20-15(3,4)19-8)11-13(18-10)22-16(5,6)21-11/h7-13H,1-6H3/t8-,9+,10+,11-,12-,13-/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2C(=O)OC)CCC4=CC(=O)CC[C@@]34C
InChI: InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16+,17+,18-,20-,21-/m1/s1
SMILES: CC1=C(C(=O)OC(C1)[C@@H](C)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4([C@H](C[C@@H]([C@@H]5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI: InChI=1S/C40H62O16/c1-16-11-24(53-36(51)19(16)15-52-37-34(49)32(47)30(45)26(13-41)55-37)17(2)20-7-8-21-18-5-6-23-29(44)25(54-38-35(50)33(48)31(46)27(14-42)56-38)12-28(43)40(23,4)22(18)9-10-39(20,21)3/h6,17-18,20-22,24-35,37-38,41-50H,5,7-15H2,1-4H3/t17-,18?,20?,21?,22?,24?,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,37+,38+,39+,40+/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC=CC=C6C=CCC7=CC=CC=C7O)OC(O5)(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C57H61N3O11/c1-55(2,3)68-47(63)32-31-43(36-61)58-52(64)44(33-37-19-8-5-9-20-37)59(4)54(66)56-34-46-48-49(70-57(69-48,41-26-10-6-11-27-41)42-28-12-7-13-29-42)51(56)71-60(50(56)53(65)67-46)35-40-23-15-14-21-38(40)24-18-25-39-22-16-17-30-45(39)62/h5-24,26-30,43-44,46,48-51,61-62H,25,31-36H2,1-4H3,(H,58,64)/t43-,44+,46+,48-,49-,50-,51+,56-/m0/s1
SMILES: CC1C2[C@H](CN1S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C4=C(S2)C=CC(=C4)C)C5=CC=CC=C5
InChI: InChI=1S/C26H27NO2S2/c1-17-9-12-21(13-10-17)31(28,29)27-16-23-25(20-7-5-4-6-8-20)22-15-18(2)11-14-24(22)30-26(23)19(27)3/h4-15,19,23,25-26H,16H2,1-3H3/t19?,23-,25+,26?/m1/s1
SMILES: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI: InChI=1S/C22H22O10/c1-29-12-6-13(24)18-14(25)8-15(31-16(18)7-12)10-2-4-11(5-3-10)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1C[C@@H]2[C@H]([C@H]1COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OC6=NC7=C(N=CN=C7N26)NC(=O)COC8=CC=C(C=C8)C(C)(C)C
InChI: InChI=1S/C53H62N7O8P/c1-34(2)60(35(3)4)69(66-29-13-28-54)68-45-30-44-48(67-51-58-47-49(55-33-56-50(47)59(44)51)57-46(61)32-64-42-26-16-36(17-27-42)52(5,6)7)43(45)31-65-53(37-14-11-10-12-15-37,38-18-22-40(62-8)23-19-38)39-20-24-41(63-9)25-21-39/h10-12,14-27,33-35,43-45,48H,13,29-32H2,1-9H3,(H,55,56,57,61)/t43-,44+,45+,48-,69?/m0/s1
SMILES: CC(C)(C1CC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O)O
InChI: InChI=1S/C20H20O7/c1-20(2,25)14-7-11-13(26-14)8-12(22)15-16(23)17(24)18(27-19(11)15)9-3-5-10(21)6-4-9/h3-6,8,14,17-18,21-22,24-25H,7H2,1-2H3/t14?,17-,18+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2NC(=S)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H24ClN3O2S2/c19-15-3-5-16(6-4-15)26(23,24)22-9-7-21(8-10-22)18(25)20-17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2,(H,20,25)/t13-,14+,17-/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)/C(=C/C)/C(=O)OC)OC3CCCCO3)OC4CCCCO4
InChI: InChI=1S/C31H48O6/c1-4-6-7-12-24(36-29-13-8-10-17-34-29)15-16-26-27-20-22(25(5-2)31(32)33-3)19-23(27)21-28(26)37-30-14-9-11-18-35-30/h5,15-16,19,23-24,26-30H,4,6-14,17-18,20-21H2,1-3H3/b16-15+,25-5-/t23-,24-,26+,27-,28+,29?,30?/m0/s1
SMILES: CCCCCCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
InChI: InChI=1S/C21H33N2O8P/c1-2-3-4-5-6-7-8-9-10-16-11-15-13-23(21(25)22-20(15)30-16)19-12-17(24)18(31-19)14-29-32(26,27)28/h11,13,17-19,24H,2-10,12,14H2,1H3,(H2,26,27,28)/t17-,18+,19+/m0/s1
SMILES: CC1(O[C@@H]([C@@H](O1)[C@@H]([C@H](C=O)N=[N+]=[N-])O)C=O)C
InChI: InChI=1S/C9H13N3O5/c1-9(2)16-6(4-14)8(17-9)7(15)5(3-13)11-12-10/h3-8,15H,1-2H3/t5-,6+,7+,8+/m0/s1
SMILES: C1C[C@@H]([C@H]2[C@@H]1CN(C2)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F)CN
InChI: InChI=1S/C21H23F2N3O3/c22-16-5-13-18(26(12-3-4-12)9-15(20(13)27)21(28)29)17(23)19(16)25-7-11-2-1-10(6-24)14(11)8-25/h5,9-12,14H,1-4,6-8,24H2,(H,28,29)/t10-,11+,14+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)/C(=C/C2=CC(=C(C=C2[N+](=O)[O-])OC)OC)/C#N
InChI: InChI=1S/C19H23N3O5/c1-12-6-4-5-7-15(12)21-19(23)14(11-20)8-13-9-17(26-2)18(27-3)10-16(13)22(24)25/h8-10,12,15H,4-7H2,1-3H3,(H,21,23)/b14-8+/t12-,15+/m0/s1
SMILES: CCCC[Sn](CCCC)(CCCC)[C@H]1N([C@@H]([C@H](O1)C2=CC=CC=C2)C)C(=O)OC
InChI: InChI=1S/C12H14NO3.3C4H9.Sn/c1-9-11(10-6-4-3-5-7-10)16-8-13(9)12(14)15-2;3*1-3-4-2;/h3-9,11H,1-2H3;3*1,3-4H2,2H3;/t9-,11+;;;;/m1..../s1
SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)N2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C17H24N2O4S/c1-23-16-7-6-14(24(18,21)22)10-15(16)17(20)19-9-8-12-4-2-3-5-13(12)11-19/h6-7,10,12-13H,2-5,8-9,11H2,1H3,(H2,18,21,22)/t12-,13+/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CO)CCCO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C39H66O7Si3/c1-29(41)43-34-32(26-21-27-42-49(39(8,9)10,30-22-17-15-18-23-30)31-24-19-16-20-25-31)44-33(28-40)35(45-47(11,12)37(2,3)4)36(34)46-48(13,14)38(5,6)7/h15-20,22-25,32-36,40H,21,26-28H2,1-14H3/t32-,33+,34-,35+,36+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)C[NH2+][C@@H](C2=CC=CC=C2)C3=CC=CO3
InChI: InChI=1S/C21H28N2O2/c1-15-8-6-11-18(16(15)2)23-20(24)14-22-21(19-12-7-13-25-19)17-9-4-3-5-10-17/h3-5,7,9-10,12-13,15-16,18,21-22H,6,8,11,14H2,1-2H3,(H,23,24)/p+1/t15-,16-,18+,21+/m1/s1
SMILES: CC(=C)[C@@]1(C[C@@H]2[C@](CC[C@@H]([C@@]2(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C[C@H]1O)C)O
InChI: InChI=1S/C21H36O9/c1-10(2)21(28)7-12-19(3,8-13(21)23)6-5-14(20(12,4)27)30-18-17(26)16(25)15(24)11(9-22)29-18/h11-18,22-28H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-,16+,17-,18+,19-,20+,21-/m1/s1
SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)N3[C@H]4[C@@H](C2N3C5=CC=CC=C5)C(=O)N(C4=O)C
InChI: InChI=1S/C17H16N4O4/c1-18-14(22)9-11-10-13(17(25)19(2)15(10)23)21(12(9)16(18)24)20(11)8-6-4-3-5-7-8/h3-7,9-13H,1-2H3/t9-,10+,11?,12+,13-
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)OCCO)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)N7N1C(=O)N(C7=O)C8=CC=CC=C8
InChI: InChI=1S/C38H29Cl2F3N6O6/c39-24-10-8-22(9-11-24)37-28(33(51)48(34(37)52)45-32-29(40)18-23(20-44-32)38(41,42)43)19-30-27(31(37)21-6-12-26(13-7-21)55-17-16-50)14-15-46-35(53)47(36(54)49(30)46)25-4-2-1-3-5-25/h1-14,18,20,28,30-31,50H,15-17,19H2,(H,44,45)/t28-,30+,31-,37+/m0/s1
SMILES: CO[C@H]1CC[C@]2(CN(C3[C@]14C2[C@@H]([C@]3([C@]5([C@@H]([C@@H]([C@H]6CC4C5[C@H]6OC)OC)O)OC)O)OC)C=O)CO
InChI: InChI=1S/C25H39NO9/c1-31-14-6-7-22(10-27)9-26(11-28)21-23(14)13-8-12-16(32-2)15(13)25(35-5,19(29)17(12)33-3)24(21,30)20(34-4)18(22)23/h11-21,27,29-30H,6-10H2,1-5H3/t12-,13?,14-,15?,16-,17+,18?,19+,20-,21?,22-,23-,24-,25-/m0/s1
SMILES: C[C@@H]1CCC2[C@@](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)(C)COC(=S)NC5=CC=C(C=C5)Cl
InChI: InChI=1S/C22H28ClNO5S/c1-13-4-9-17-20(2,12-25-19(30)24-15-7-5-14(23)6-8-15)26-18-22(17)16(13)10-11-21(3,27-18)28-29-22/h5-8,13,16-18H,4,9-12H2,1-3H3,(H,24,30)/t13-,16+,17?,18-,20-,21-,22-/m1/s1
SMILES: C[C@]12C[C@@]3(CCCC([C@@H]3C=C1SC4=CC=CC=C4)(C)C)CC2=O
InChI: InChI=1S/C21H26OS/c1-19(2)10-7-11-21-13-17(22)20(3,14-21)18(12-16(19)21)23-15-8-5-4-6-9-15/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3/t16-,20+,21+/m0/s1
SMILES: COC(=O)[C@H]1[C@H]([C@H](CN(O1)C(=O)OCC2=CC=CC=C2)O)O
InChI: InChI=1S/C14H17NO7/c1-20-13(18)12-11(17)10(16)7-15(22-12)14(19)21-8-9-5-3-2-4-6-9/h2-6,10-12,16-17H,7-8H2,1H3/t10-,11-,12+/m0/s1
SMILES: CC1(OC[C@@H]2[C@@H](CO1)OC(=N[C@H]2C3=CC=CC=C3)C4=CC=CC=C4)C
InChI: InChI=1S/C21H23NO3/c1-21(2)23-13-17-18(14-24-21)25-20(16-11-7-4-8-12-16)22-19(17)15-9-5-3-6-10-15/h3-12,17-19H,13-14H2,1-2H3/t17-,18-,19+/m1/s1
SMILES: CCC1=CC=C(C=C1)C2=CC[C@H]3[C@@H]2CN([C@@H]3C(=O)OCC)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C26H29NO4/c1-3-18-10-12-20(13-11-18)21-14-15-22-23(21)16-27(24(22)25(28)30-4-2)26(29)31-17-19-8-6-5-7-9-19/h5-14,22-24H,3-4,15-17H2,1-2H3/t22-,23+,24-/m0/s1
SMILES: CCCCCCC/C=C/[C@H]1C(=C[C@@H]2[C@H]3C[C@@H](C[C@@H]3OC(=O)[C@@H]2O1)OCOCCOC)C
InChI: InChI=1S/C25H40O6/c1-4-5-6-7-8-9-10-11-22-18(2)14-21-20-15-19(29-17-28-13-12-27-3)16-23(20)31-25(26)24(21)30-22/h10-11,14,19-24H,4-9,12-13,15-17H2,1-3H3/b11-10+/t19-,20+,21+,22-,23-,24+/m0/s1
SMILES: CC(C)(C)C(=O)[C@@H]1[C@H](C([C@H]2[NH+]1C=CC3=CC=CC=C23)(C#N)C#N)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C25H22N4O3/c1-24(2,3)23(30)21-20(17-8-10-18(11-9-17)29(31)32)25(14-26,15-27)22-19-7-5-4-6-16(19)12-13-28(21)22/h4-13,20-22H,1-3H3/p+1/t20-,21+,22+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=NN=NN2C3=CC=C(C=C3)C
InChI: InChI=1S/C18H25N5OS/c1-12-8-10-15(11-9-12)23-18(20-21-22-23)25-14(3)17(24)19-16-7-5-4-6-13(16)2/h8-11,13-14,16H,4-7H2,1-3H3,(H,19,24)/t13-,14+,16-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)/C=C/C2=CC(=CC=C2)Cl
InChI: InChI=1S/C19H24ClNO3/c1-13-5-3-8-17(14(13)2)21-18(22)12-24-19(23)10-9-15-6-4-7-16(20)11-15/h4,6-7,9-11,13-14,17H,3,5,8,12H2,1-2H3,(H,21,22)/b10-9+/t13-,14+,17+/m0/s1
SMILES: CC(=O)NC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC
InChI: InChI=1S/C15H19NO9/c1-6(17)16-7-3-4-8(9(5-7)23-2)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h3-5,10-13,15,18-20H,1-2H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1
SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)COC(=O)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/C56H81NO16/c1-51(2,3)45(59)65-29-32(27-28-38(43(58)73-56(16,17)18)57-50(64)67-30-37-35-25-21-19-23-33(35)34-24-20-22-26-36(34)37)68-44-42(72-49(63)55(13,14)15)41(71-48(62)54(10,11)12)40(70-47(61)53(7,8)9)39(69-44)31-66-46(60)52(4,5)6/h19-26,32,37-42,44H,27-31H2,1-18H3,(H,57,64)/t32-,38+,39-,40+,41+,42-,44-/m1/s1
SMILES: C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@@H](O2)O)C)O[C@@H]4[C@H]1[C@]5(CC[C@@]67C[C@@]68[C@H](C[C@@H](C(C8CCC7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C
InChI: InChI=1S/C35H54O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-18-13-31(5)20-8-7-19-29(2,3)22(42-26-25(39)24(38)17(36)14-41-26)11-21(37)34(19)15-33(20,34)10-9-30(31,4)23(16)18/h16-28,36-40H,7-15H2,1-6H3/t16-,17-,18+,19?,20?,21+,22+,23+,24+,25-,26+,27-,28-,30-,31+,32+,33+,34-,35-/m1/s1
SMILES: COC1=CC2=C(C(=C1)[N+](=O)[O-])N[C@@H]([C@H]3[C@H]2C=CC3)C4=CC=C(C=C4)Br
InChI: InChI=1S/C19H17BrN2O3/c1-25-13-9-16-14-3-2-4-15(14)18(11-5-7-12(20)8-6-11)21-19(16)17(10-13)22(23)24/h2-3,5-10,14-15,18,21H,4H2,1H3/t14-,15-,18-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC)OS(=O)(=O)C3=CC=C(C=C3)C)O)O
InChI: InChI=1S/C21H26O10S2/c1-13-4-8-15(9-5-13)32(24,25)29-12-17-18(22)19(23)20(21(28-3)30-17)31-33(26,27)16-10-6-14(2)7-11-16/h4-11,17-23H,12H2,1-3H3/t17-,18-,19+,20-,21+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(NC(=O)N=C43)N)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C19H31N5O5Si/c1-18(2,3)30(6,7)26-8-10-12-13(29-19(4,5)28-12)16(27-10)24-9-21-11-14(20)22-17(25)23-15(11)24/h9-10,12-13,16H,8H2,1-7H3,(H3,20,22,23,25)/t10-,12-,13-,16-/m1/s1
SMILES: CCC[C@@H]1[C@@H](C(=C)C[C@@H](O1)CCC2=CC=CC=C2)OC(=O)N(C(C)C)C(C)C
InChI: InChI=1S/C24H37NO3/c1-7-11-22-23(28-24(26)25(17(2)3)18(4)5)19(6)16-21(27-22)15-14-20-12-9-8-10-13-20/h8-10,12-13,17-18,21-23H,6-7,11,14-16H2,1-5H3/t21-,22+,23+/m0/s1
SMILES: C1CCC(CC1)C(C2=CC=C(C=C2)[C@H]3[C@@H](C[C@H]([C@@H]3C/C=C\COCC(=O)O)Cl)O)O
InChI: InChI=1S/C24H33ClO5/c25-20-14-21(26)23(19(20)8-4-5-13-30-15-22(27)28)16-9-11-18(12-10-16)24(29)17-6-2-1-3-7-17/h4-5,9-12,17,19-21,23-24,26,29H,1-3,6-8,13-15H2,(H,27,28)/b5-4-/t19-,20+,21+,23+,24?/m0/s1
SMILES: CCOC(=O)C1=C(N=C2CC(CC(=O)[C@@H]2[C@@H]1C3=CC(=C(C=C3)OC)COC)(C)C)C
InChI: InChI=1S/C24H31NO5/c1-7-30-23(27)20-14(2)25-17-11-24(3,4)12-18(26)22(17)21(20)15-8-9-19(29-6)16(10-15)13-28-5/h8-10,21-22H,7,11-13H2,1-6H3/t21-,22-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H](O1)OCC3=CC=CC=C3)O)N(C(=N)S2)N
InChI: InChI=1S/C13H17N3O3S/c14-13-16(15)10-9(20-13)7-19-12(11(10)17)18-6-8-4-2-1-3-5-8/h1-5,9-12,14,17H,6-7,15H2/t9-,10-,11+,12+/m1/s1
SMILES: C[C@@]1(CC[C@@H]1C(C)(C)OC(=O)C2=CC=CC=C2)SC3=CC=CC=C3
InChI: InChI=1S/C21H24O2S/c1-20(2,23-19(22)16-10-6-4-7-11-16)18-14-15-21(18,3)24-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/t18-,21+/m1/s1
SMILES: C[C@@H](C(C(=O)NC[C@H]1C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](CC3=C(C=C(C=C3)F)F)NC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)N(C)C(=O)[C@H](CCCCN)N
InChI: InChI=1S/C41H52F2N10O10/c1-21(52(2)37(58)28(45)8-5-6-13-44)34(36(57)47-20-25-18-32(54)38(63-25)53-14-12-33(55)50-41(53)62)51-35(56)30(15-22-10-11-24(42)17-27(22)43)48-40(61)49-31(39(59)60)16-23-19-46-29-9-4-3-7-26(23)29/h3-4,7,9-12,14,17,19,21,25,28,30-32,34,38,46,54H,5-6,8,13,15-16,18,20,44-45H2,1-2H3,(H,47,57)(H,51,56)(H,59,60)(H2,48,49,61)(H,50,55,62)/t21-,25+,28-,30-,31-,32+,34?,38+/m0/s1
SMILES: C[C@@H]1C[C@]([C@H](C[NH+]1C)C)(C2=C(C=C(C=C2C)C)C)O
InChI: InChI=1S/C17H27NO/c1-11-7-12(2)16(13(3)8-11)17(19)9-15(5)18(6)10-14(17)4/h7-8,14-15,19H,9-10H2,1-6H3/p+1/t14-,15+,17-/m0/s1
SMILES: CCC(=O)OC1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
InChI: InChI=1S/C23H38O7/c1-6-17(26)30-18-12-7-8-13-21(5,28)14-9-15(24)19(2,3)23(14,29)16(25)10-22(13,18)11-20(12,4)27/h12-16,18,24-25,27-29H,6-11H2,1-5H3/t12-,13+,14+,15+,16-,18?,20-,21-,22+,23+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O
InChI: InChI=1S/C21H24N2O5S/c1-14-6-12-17(13-7-14)29(27,28)23-16-10-8-15(9-11-16)22-20(24)18-4-2-3-5-19(18)21(25)26/h6-13,18-19,23H,2-5H2,1H3,(H,22,24)(H,25,26)/t18-,19+/m1/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@H]3[C@@H]2CC[C@]\4([C@@H]3CC/C4=N\O)C)O
InChI: InChI=1S/C19H31NO2/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20-22)19(15,2)10-8-16(14)18/h12-16,21-22H,3-11H2,1-2H3/b20-17+/t12-,13+,14+,15+,16-,18-,19-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[P+](=O)C2=CC=CC=C2)C(C)C
InChI: InChI=1S/C16H24O2P/c1-12(2)15-10-9-13(3)11-16(15)18-19(17)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/q+1/t13-,15+,16-/m1/s1
SMILES: C[C@H]1C=CC(=O)O[C@H]1[C@@H](C)CC[C@@H]([C@@H](C)[C@H](C#CI)O)OP(=O)(O)O
InChI: InChI=1S/C16H24IO7P/c1-10(16-11(2)5-7-15(19)23-16)4-6-14(24-25(20,21)22)12(3)13(18)8-9-17/h5,7,10-14,16,18H,4,6H2,1-3H3,(H2,20,21,22)/t10-,11-,12-,13-,14-,16-/m0/s1
SMILES: CC1(N([C@@H]([C@@H](O1)[C@@H](C=C)O)CC=C)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C16H27NO4/c1-8-10-11-13(12(18)9-2)20-16(6,7)17(11)14(19)21-15(3,4)5/h8-9,11-13,18H,1-2,10H2,3-7H3/t11-,12-,13-/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)O[C@H]([C@H]2C[C@@H]3CCN2C[C@H]3C=C)C4=C5C=C(C=CC5=NC=C4)OC
InChI: InChI=1S/C28H30N2O4/c1-4-18-17-30-14-12-20(18)15-26(30)27(34-28(31)19-5-7-21(32-2)8-6-19)23-11-13-29-25-10-9-22(33-3)16-24(23)25/h4-11,13,16,18,20,26-27H,1,12,14-15,17H2,2-3H3/t18-,20+,26-,27+/m1/s1
SMILES: COC1=C(C(=CC(=C1)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)CC6=CC=CS6)C(=O)N(C3=O)CC7=CC=CS7)I)O
InChI: InChI=1S/C31H27IN2O6S2/c1-40-23-11-15(10-22(32)27(23)35)24-18-6-7-19-25(30(38)33(28(19)36)13-16-4-2-8-41-16)20(18)12-21-26(24)31(39)34(29(21)37)14-17-5-3-9-42-17/h2-6,8-11,19-21,24-26,35H,7,12-14H2,1H3/t19-,20+,21+,24-,25-,26+/m0/s1
SMILES: C=CCSC1=NN=C(S1)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C16H18N4O3S2/c1-2-9-24-16-19-18-15(25-16)17-12(21)7-8-20-13(22)10-5-3-4-6-11(10)14(20)23/h2-4,10-11H,1,5-9H2,(H,17,18,21)/t10-,11-/m1/s1
SMILES: CC1=C(C(=NN1CC(=O)OCC(=O)N2CCC[C@@H]3[C@@H]2CCCC3)C)[N+](=O)[O-]
InChI: InChI=1S/C18H26N4O5/c1-12-18(22(25)26)13(2)21(19-12)10-17(24)27-11-16(23)20-9-5-7-14-6-3-4-8-15(14)20/h14-15H,3-11H2,1-2H3/t14-,15+/m1/s1
SMILES: CCCCCCCC(=O)N(CC1C[C@@H]2[C@H](O1)[C@H]([C@@H]([C@H](O2)CO)OC(=O)CCC3=CC=CC=C3)OCC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C40H51NO7/c1-2-3-4-5-15-22-36(43)41(26-31-18-11-7-12-19-31)27-33-25-34-38(46-33)40(45-29-32-20-13-8-14-21-32)39(35(28-42)47-34)48-37(44)24-23-30-16-9-6-10-17-30/h6-14,16-21,33-35,38-40,42H,2-5,15,22-29H2,1H3/t33?,34-,35-,38+,39-,40-/m1/s1
SMILES: CCOC(=O)C1=C(N(N=N1)[C@H]2CC(=NOC(C)(C)C)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]2(OC5=C4C=C(C=C5)OCC=C)OCC=C)CCCCO)CCCCO)C(=O)OCC
InChI: InChI=1S/C42H58N4O10/c1-8-22-53-28-18-19-33-31(25-28)35-29(17-13-15-21-48)27(16-12-14-20-47)24-30-32(44-56-41(5,6)7)26-34(42(55-33,36(30)35)54-23-9-2)46-38(40(50)52-11-4)37(43-45-46)39(49)51-10-3/h8-9,18-19,24-25,27,29,34-36,47-48H,1-2,10-17,20-23,26H2,3-7H3/t27-,29+,34-,35+,36+,42+/m0/s1