EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(C=CC(=C1)S(=O)(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)N4C=NN=N4
InChI: InChI=1S/C15H19N5O2S/c1-10-6-13(4-5-15(10)20-9-16-18-19-20)23(21,22)17-14-8-11-2-3-12(14)7-11/h4-6,9,11-12,14,17H,2-3,7-8H2,1H3/t11-,12+,14-/m1/s1
SMILES: C[C@@H]1CC[C@H]2C(=C)[C@@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(O4)C)OO
InChI: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(19-16)17-13-15(11)10(8)6-7-14(3,18-13)20-15/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10+,11+,12+,13-,14+,15-/m1/s1
SMILES: C1CCC(CC1)C(=O)O[C@@H]2CO[C@@H]([C@@H]([C@H]2OC(=O)C3CCCCC3)OC(=O)C4=CC=CC=C4)OC[C@@H](CO)O
InChI: InChI=1S/C29H40O10/c30-16-22(31)17-35-29-25(39-28(34)21-14-8-3-9-15-21)24(38-27(33)20-12-6-2-7-13-20)23(18-36-29)37-26(32)19-10-4-1-5-11-19/h3,8-9,14-15,19-20,22-25,29-31H,1-2,4-7,10-13,16-18H2/t22-,23-,24+,25-,29+/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=C(C=C3)OC
InChI: InChI=1S/C16H22O5/c1-10-13(14-15(19-10)21-16(2,3)20-14)18-9-11-5-7-12(17-4)8-6-11/h5-8,10,13-15H,9H2,1-4H3/t10-,13-,14-,15-/m1/s1
SMILES: CCO[C@@]1([C@@](O[C@H]2COC(=O)[C@H]3[C@@H]([C@H]([C@@H]3C(=O)OC[C@@H]2O1)C4=CC=CC=C4)C5=CC=CC=C5)(C)OCC)C
InChI: InChI=1S/C30H36O8/c1-5-35-29(3)30(4,36-6-2)38-22-18-34-28(32)26-24(20-15-11-8-12-16-20)23(19-13-9-7-10-14-19)25(26)27(31)33-17-21(22)37-29/h7-16,21-26H,5-6,17-18H2,1-4H3/t21-,22-,23+,24+,25-,26-,29-,30-/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@@]24CCC(C(=O)O4)(C)C)CC(=O)C5=C3C=CC(=C5)OC
InChI: InChI=1S/C25H32O4/c1-23(2)11-12-25(29-22(23)27)10-8-20-18-14-21(26)19-13-15(28-4)5-6-16(19)17(18)7-9-24(20,25)3/h5-6,13,17-18,20H,7-12,14H2,1-4H3/t17?,18?,20?,24-,25+/m0/s1
SMILES: C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@@H](O3)CO)O)O
InChI: InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7+,8-,10+/m0/s1
SMILES: C=C[C@H]1[C@H]2[C@@H]1C(=O)N3[C@@H]2CO[C@@H]3C4=CC=CC=C4
InChI: InChI=1S/C15H15NO2/c1-2-10-12-11-8-18-15(9-6-4-3-5-7-9)16(11)14(17)13(10)12/h2-7,10-13,15H,1,8H2/t10-,11+,12+,13+,15+/m0/s1
SMILES: C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OC)O)OC)[C@H]3C[C@H](C4[C@@]3(CCC5[C@]4(C[C@H](C6[C@@]5(CC[C@@H](C6)O)C)O)O)C)O
InChI: InChI=1S/C39H68O13/c1-19(2)26(50-36-33(30(44)27(17-40)51-36)52-35-32(48-7)31(45)28(47-6)18-49-35)9-8-20(3)22-15-24(42)34-38(22,5)13-11-29-37(4)12-10-21(41)14-23(37)25(43)16-39(29,34)46/h19-36,40-46H,8-18H2,1-7H3/t20-,21+,22-,23?,24-,25-,26+,27+,28-,29?,30+,31+,32-,33-,34?,35+,36-,37+,38-,39+/m1/s1
SMILES: CC1=C(C=NN1C)C2=NN=C(N2C)SCCCN3C[C@@H]4C[C@@]4(C3)C5=CC=C(C=C5)Br
InChI: InChI=1S/C22H27BrN6S/c1-15-19(12-24-28(15)3)20-25-26-21(27(20)2)30-10-4-9-29-13-17-11-22(17,14-29)16-5-7-18(23)8-6-16/h5-8,12,17H,4,9-11,13-14H2,1-3H3/t17-,22+/m0/s1
SMILES: C[C@H]1CC[C@]23[C@H]1CC[C@]2(CC([C@H]3OS(=O)(=O)C)(C)C)C
InChI: InChI=1S/C16H28O3S/c1-11-6-9-16-12(11)7-8-15(16,4)10-14(2,3)13(16)19-20(5,17)18/h11-13H,6-10H2,1-5H3/t11-,12-,13+,15-,16+/m0/s1
SMILES: CC[C@@H](CO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)[C@@H]3[C@H](C[C@H](C(=O)O3)C)C
InChI: InChI=1S/C27H38O3Si/c1-7-22(25-20(2)18-21(3)26(28)30-25)19-29-31(27(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,20-22,25H,7,18-19H2,1-6H3/t20-,21+,22-,25-/m0/s1
SMILES: B1(O[C@H]([C@@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C(C4=CC=CC=C4)(C5=CC=CC=C5)OC)[C@H]6C[C@@H]6CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C40H49BO5Si/c1-38(2,3)47(6,7)44-29-30-28-35(30)41-45-36(39(42-4,31-20-12-8-13-21-31)32-22-14-9-15-23-32)37(46-41)40(43-5,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27,30,35-37H,28-29H2,1-7H3/t30-,35+,36-,37-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)COC2=CC=C(C=C2)F
InChI: InChI=1S/C19H26FNO4/c1-12-5-4-6-17(13(12)2)21-19(23)14(3)25-18(22)11-24-16-9-7-15(20)8-10-16/h7-10,12-14,17H,4-6,11H2,1-3H3,(H,21,23)/t12-,13+,14+,17+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CC2=CC=C(C=C2)NC(=O)C
InChI: InChI=1S/C19H26N2O4/c1-13-5-3-4-6-17(13)21-18(23)12-25-19(24)11-15-7-9-16(10-8-15)20-14(2)22/h7-10,13,17H,3-6,11-12H2,1-2H3,(H,20,22)(H,21,23)/t13-,17-/m0/s1
SMILES: CCOC(=O)C[C@@](C=C)(C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)(C)C2=CC3=CC=CC=C3C=C2)C)NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C35H41NO5/c1-6-35(23-31(37)40-7-2,36-32(38)26-14-9-8-10-15-26)33(39)41-30-21-24(3)17-20-29(30)34(4,5)28-19-18-25-13-11-12-16-27(25)22-28/h6,8-16,18-19,22,24,29-30H,1,7,17,20-21,23H2,2-5H3,(H,36,38)/t24-,29-,30-,35+/m1/s1
SMILES: [3H]C1[C@H]2[C@H]([C@@H]([C@H]1Br)N(C2=O)CC3=CC=C(C=C3)OC)Br
InChI: InChI=1S/C14H15Br2NO2/c1-19-9-4-2-8(3-5-9)7-17-13-11(15)6-10(12(13)16)14(17)18/h2-5,10-13H,6-7H2,1H3/t10-,11-,12+,13+/m0/s1/i6T/t6?,10-,11-,12+,13+
SMILES: C[C@H]([C@H]1C[C@H](CC(O1)O)C(C)C)[C@H]2CC(=O)[C@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@@H]([C@@H]5[C@@]4(CC[C@H]([C@@H]5O)O)C)O)O)C
InChI: InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15+,16-,17+,18+,20+,21?,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1
SMILES: CC1(COC(=N1)[C@]2([C@H]3CCCC3=C(C4=CC=CC=C42)OC)CC=C)C
InChI: InChI=1S/C22H27NO2/c1-5-13-22(20-23-21(2,3)14-25-20)17-11-7-6-9-15(17)19(24-4)16-10-8-12-18(16)22/h5-7,9,11,18H,1,8,10,12-14H2,2-4H3/t18-,22+/m0/s1
SMILES: CCOC(=O)[C@]12C[C@H]3[C@]1(CCCC2=O)[C@@H](CC3)OCOC
InChI: InChI=1S/C16H24O5/c1-3-20-14(18)16-9-11-6-7-13(21-10-19-2)15(11,16)8-4-5-12(16)17/h11,13H,3-10H2,1-2H3/t11-,13+,15+,16+/m0/s1
SMILES: CC(C)COC(=O)[C@@H]1[C@@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)OCC(C)C
InChI: InChI=1S/C26H30O4/c1-15(2)13-29-25(27)23-21-17-9-5-7-11-19(17)22(20-12-8-6-10-18(20)21)24(23)26(28)30-14-16(3)4/h5-12,15-16,21-24H,13-14H2,1-4H3/t21?,22?,23-,24+
SMILES: C[NH+]1CCN2[C@@H](C1)[C@]3(CC4=CC=CC=C42)C(=O)NC(=O)N(C3=O)CC5=CC=CC=C5
InChI: InChI=1S/C23H24N4O3/c1-25-11-12-26-18-10-6-5-9-17(18)13-23(19(26)15-25)20(28)24-22(30)27(21(23)29)14-16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3,(H,24,28,30)/p+1/t19-,23+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)S)OC(=O)C
InChI: InChI=1S/C20H29NO12S/c1-9(22)21-16-14(30-11(3)24)7-20(34,19(27)28-6)33-18(16)17(32-13(5)26)15(31-12(4)25)8-29-10(2)23/h14-18,34H,7-8H2,1-6H3,(H,21,22)/t14-,15+,16+,17-,18+,20-/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)C3CCCO3)C(=O)OCC=C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H33NO5SSi/c1-8-11-26-20(24)16-17(14-10-9-12-25-14)28-19-15(18(23)22(16)19)13(2)27-29(6,7)21(3,4)5/h8,13-15,19H,1,9-12H2,2-7H3/t13-,14?,15+,19-/m1/s1
SMILES: CC(C)/C/1=C/[C@H]2[C@H](CC[C@@]2(C(=C)CC/C=C(/CC1)\C(=O)O)O)O
InChI: InChI=1S/C19H28O4/c1-12(2)15-8-7-14(18(21)22)6-4-5-13(3)19(23)10-9-17(20)16(19)11-15/h6,11-12,16-17,20,23H,3-5,7-10H2,1-2H3,(H,21,22)/b14-6-,15-11+/t16-,17-,19-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](C)C2=CC=CC=C2)C(C)(C)C3=CC=CC=C3
InChI: InChI=1S/C25H32O2/c1-18-15-16-22(25(3,4)21-13-9-6-10-14-21)23(17-18)27-24(26)19(2)20-11-7-5-8-12-20/h5-14,18-19,22-23H,15-17H2,1-4H3/t18-,19-,22-,23-/m1/s1
SMILES: CO[C@H]1[C@@H]2[C@@H](O2)[C@@H]3[C@H](O1)COC(O3)C4=CC=CC=C4
InChI: InChI=1S/C14H16O5/c1-15-14-12-11(18-12)10-9(17-14)7-16-13(19-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10+,11+,12+,13?,14-/m1/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@@H]4CC[C@H]([C@H]3C2=O)C=C4)[N+](=O)[O-]
InChI: InChI=1S/C17H16N2O4/c1-9-2-7-12(13(8-9)19(22)23)18-16(20)14-10-3-4-11(6-5-10)15(14)17(18)21/h2-4,7-8,10-11,14-15H,5-6H2,1H3/t10-,11+,14-,15+
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)CCCC(=O)NC2=CC=CC(=C2)C(F)(F)F
InChI: InChI=1S/C20H27F3N2O2/c1-13-6-3-9-17(14(13)2)25-19(27)11-5-10-18(26)24-16-8-4-7-15(12-16)20(21,22)23/h4,7-8,12-14,17H,3,5-6,9-11H2,1-2H3,(H,24,26)(H,25,27)/t13-,14-,17-/m1/s1
SMILES: CC(C)(C)N1C(=O)[C@@H]2[C@@H]([NH2+][C@@]3([C@@H]2C1=O)C4=C(C(=CC=C4)Cl)NC3=O)CCC(=O)N
InChI: InChI=1S/C20H23ClN4O4/c1-19(2,3)25-16(27)13-11(7-8-12(22)26)24-20(14(13)17(25)28)9-5-4-6-10(21)15(9)23-18(20)29/h4-6,11,13-14,24H,7-8H2,1-3H3,(H2,22,26)(H,23,29)/p+1/t11-,13+,14-,20+/m0/s1
SMILES: C[C@H](CCCC(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)F)O)C
InChI: InChI=1S/C27H43FO2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(28)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=COC7=C(C6)C=C(C=C7)O)C(=O)N(C5=O)C8=CC=CC=C8)C(=O)N(C3=O)NC9=C(C=C(C=C9)Cl)Cl
InChI: InChI=1S/C42H33Cl2N3O7/c1-53-28-11-7-24(8-12-28)42-32(39(50)47(41(42)52)45-34-15-9-25(43)19-33(34)44)20-31-29(37(42)23-17-22-18-27(48)10-16-35(22)54-21-23)13-14-30-36(31)40(51)46(38(30)49)26-5-3-2-4-6-26/h2-13,15-16,18-19,21,30-32,36-37,45,48H,14,17,20H2,1H3/t30-,31+,32-,36-,37-,42+/m0/s1
SMILES: C(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CO)O
InChI: InChI=1S/C10H20O8/c11-3-5(13)1-2-17-10-9(16)8(15)7(14)6(4-12)18-10/h5-16H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1
SMILES: COC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H](C(CO3)(CO)O)O)O)O)O)OC
InChI: InChI=1S/C20H30O13/c1-27-9-4-10(28-2)16(11(5-9)29-3)33-18-15(24)14(23)13(22)12(32-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18+,19-,20?/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@H]([C@H]1CC[C@@]2(C#C)O)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18+,19+,20-,21+/m0/s1
SMILES: C1[C@@H]2C[C@@H]([C@H]1C=C2)/C=N\NC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI: InChI=1S/C22H22N2O2/c25-21(24-23-15-18-14-16-11-12-17(18)13-16)22(26,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,15-18,26H,13-14H2,(H,24,25)/b23-15-/t16-,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)CNC(=O)C)CSC4=NC=CN4C
InChI: InChI=1S/C26H31N3O4S/c1-17-23(16-34-26-27-12-13-29(26)3)32-25(22-10-4-19(5-11-22)14-28-18(2)31)33-24(17)21-8-6-20(15-30)7-9-21/h4-13,17,23-25,30H,14-16H2,1-3H3,(H,28,31)/t17-,23+,24+,25+/m1/s1
SMILES: C[C@]12CC[C@@H]3C4=C(CC[C@]3([C@@H]1CC[C@@H]2O)C=C)C=C(C=C4)O.C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
InChI: InChI=1S/C28H27NO4S.C20H26O2/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;1-3-20-11-8-13-12-14(21)4-5-15(13)16(20)9-10-19(2)17(20)6-7-18(19)22/h4-13,18,30-31H,1-3,14-17H2;3-5,12,16-18,21-22H,1,6-11H2,2H3/t;16-,17-,18+,19+,20-/m.1/s1
SMILES: C[C@H]1C2C(C[C@@H]3C2(CC[C@H]4[C@H]3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)O[C@]11CCC(CO1)C
InChI: InChI=1S/C50H80O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h5,20-21,23-47,51-62H,6-19H2,1-4H3/t20?,21-,23?,24+,25-,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50+/m0/s1
SMILES: CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=O)C3C(=O)[C@@]2(C(=O)C(C1=O)C(=O)N)O)O)C5=COC=C5
InChI: InChI=1S/C25H24N2O8/c1-27(2)19-14-8-11-7-13-12(10-5-6-35-9-10)3-4-15(28)17(13)20(29)16(11)22(31)25(14,34)23(32)18(21(19)30)24(26)33/h3-6,9,11,14,16,18-19,28,34H,7-8H2,1-2H3,(H2,26,33)/t11-,14-,16?,18?,19-,25-/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)NCC(=O)N2CC[C@@H]3CCCC[C@H]3C2
InChI: InChI=1S/C20H28N2O3/c1-2-25-18-9-7-16(8-10-18)20(24)21-13-19(23)22-12-11-15-5-3-4-6-17(15)14-22/h7-10,15,17H,2-6,11-14H2,1H3,(H,21,24)/t15-,17-/m0/s1
SMILES: CCCC[Sn](CCCC)(CCCC)C(=C)[C@@H]1CN(C[C@H]1C(=C)[Si](C)(C)C)S(=O)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C18H26NO2SSi.3C4H9.Sn/c1-7-16-12-19(13-18(16)15(3)23(4,5)6)22(20,21)17-10-8-14(2)9-11-17;3*1-3-4-2;/h8-11,16,18H,1,3,12-13H2,2,4-6H3;3*1,3-4H2,2H3;/t16-,18+;;;;/m1..../s1
SMILES: CCCC(=O)N(CCOC)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C24H33IN2O8/c1-4-5-21(30)27(7-9-33-2)18-12-16(24(32)26-6-8-28)13-19(22(18)31)35-23-17(25)10-15(14-29)11-20(23)34-3/h10-11,13-14,18-19,22,28,31H,4-9,12H2,1-3H3,(H,26,32)/t18-,19+,22+/m1/s1
SMILES: C=CC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)C(=CC(=O)[C@]5([C@H]4C6=C(C=CC(=C6)OC(F)(F)F)O)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C43H32F3NO6/c1-2-24-13-15-27(16-14-24)47-40(51)30-19-18-29-32(37(30)41(47)52)22-34-39(50)31(25-9-5-3-6-10-25)23-36(49)42(34,26-11-7-4-8-12-26)38(29)33-21-28(17-20-35(33)48)53-43(44,45)46/h2-18,20-21,23,30,32,34,37-38,48H,1,19,22H2/t30-,32+,34-,37-,38+,42-/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C8=CC=CC=C8)O
InChI: InChI=1S/C37H27Cl2F3N6O5/c1-19-15-20(7-12-29(19)49)30-25-13-14-45-34(52)46(24-5-3-2-4-6-24)35(53)48(45)28(25)17-26-32(50)47(33(51)36(26,30)21-8-10-23(38)11-9-21)44-31-27(39)16-22(18-43-31)37(40,41)42/h2-13,15-16,18,26,28,30,49H,14,17H2,1H3,(H,43,44)/t26-,28+,30-,36+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H]2CC=C[C@@H]2C3=C(N1)C=CC(=C3)C(=O)[O-]
InChI: InChI=1S/C16H17NO4/c1-2-21-16(20)14-11-5-3-4-10(11)12-8-9(15(18)19)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)/p-1/t10-,11+,14+/m0/s1
SMILES: CC1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H26O9S/c1-11-6-8-16(9-7-11)31-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(30-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18+,19+,20-,21+/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F)[C@@H]8[C@H]1C(=O)NC8=O
InChI: InChI=1S/C36H27ClFN3O5/c37-19-7-5-18(6-8-19)36-28(34(45)41(35(36)46)40-21-11-9-20(38)10-12-21)17-27-25(13-14-26-30(27)33(44)39-32(26)43)31(36)24-15-16-29(42)23-4-2-1-3-22(23)24/h1-13,15-16,26-28,30-31,40,42H,14,17H2,(H,39,43,44)/t26-,27+,28-,30-,31-,36+/m0/s1
SMILES: CC(C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
InChI: InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OCCN5CCCC5
InChI: InChI=1S/C26H35NO2/c1-3-26(28)13-11-24-23-8-6-19-18-20(29-17-16-27-14-4-5-15-27)7-9-21(19)22(23)10-12-25(24,26)2/h1,7,9,18,22-24,28H,4-6,8,10-17H2,2H3/t22?,23?,24?,25-,26-/m0/s1
SMILES: COC1=CC(=C(C=C1)C2=NO[C@H]3[C@H]2C(=O)N(C3=O)C4=CC(=CC=C4)[N+](=O)[O-])OC
InChI: InChI=1S/C19H15N3O7/c1-27-12-6-7-13(14(9-12)28-2)16-15-17(29-20-16)19(24)21(18(15)23)10-4-3-5-11(8-10)22(25)26/h3-9,15,17H,1-2H3/t15-,17-/m0/s1
SMILES: CC(C)(C[NH+](C)C)[C@H]1[C@@H]2CCCC=C2[C@@H]3CCCC[C@@H]3O1
InChI: InChI=1S/C19H33NO/c1-19(2,13-20(3)4)18-16-11-6-5-9-14(16)15-10-7-8-12-17(15)21-18/h9,15-18H,5-8,10-13H2,1-4H3/p+1/t15-,16+,17-,18+/m0/s1
SMILES: CC(=O)[C@@H]1C[C@]2([C@@H](CC[C@@H]1N2)NCC3=C(C=CC(=C3)OC(F)(F)F)OC4CC4)C5=CC=CC=C5
InChI: InChI=1S/C26H29F3N2O3/c1-16(32)21-14-25(18-5-3-2-4-6-18)24(12-10-22(21)31-25)30-15-17-13-20(34-26(27,28)29)9-11-23(17)33-19-7-8-19/h2-6,9,11,13,19,21-22,24,30-31H,7-8,10,12,14-15H2,1H3/t21-,22-,24+,25+/m0/s1
SMILES: COC1=CC=CC(=C1)C(=O)NCC(=O)OCC(=O)N2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C21H28N2O5/c1-27-17-9-4-7-16(12-17)21(26)22-13-20(25)28-14-19(24)23-11-5-8-15-6-2-3-10-18(15)23/h4,7,9,12,15,18H,2-3,5-6,8,10-11,13-14H2,1H3,(H,22,26)/t15-,18+/m1/s1
SMILES: C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C10H15N4O13P3/c15-7-6(2-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H,20,21)(H,22,23)(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
SMILES: C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6C4/C(=C\N7C8/C(=C6)/[C@@H]9C(=CCO)C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)C(=CCO)C1)CC2
InChI: InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13?,30-14?,33-25-,34-26-/t31-,32-,39-,40-,41?,42?,43+,44+,47-,48-/m0/s1
SMILES: COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC=C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O[C@H]4[C@H]([C@H](C5C(O4)CO[C@H](O5)C6=CC=CC=C6)OCC7=CC=CC=C7)O
InChI: InChI=1S/C44H48O12/c1-3-24-48-44-40(51-27-31-20-12-6-13-21-31)37(50-26-30-18-10-5-11-19-30)38(39(56-44)41(46)47-2)55-43-34(45)36(49-25-29-16-8-4-9-17-29)35-33(53-43)28-52-42(54-35)32-22-14-7-15-23-32/h3-23,33-40,42-45H,1,24-28H2,2H3/t33?,34-,35?,36+,37-,38-,39-,40+,42+,43-,44+/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)[C@H]2[C@H]3C[C@@](N(C2=O)CCO)(OC4=CC=CC=C34)C
InChI: InChI=1S/C22H24N2O4/c1-14-7-9-15(10-8-14)23-20(26)19-17-13-22(2,24(11-12-25)21(19)27)28-18-6-4-3-5-16(17)18/h3-10,17,19,25H,11-13H2,1-2H3,(H,23,26)/t17-,19+,22-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](N(C1=O)C(=O)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)SC3=CC=CC=C3)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C28H34N2O8SSi/c1-18(38-40(5,6)28(2,3)4)24-22(16-23(31)39-21-10-8-7-9-11-21)29(25(24)32)26(33)27(34)37-17-19-12-14-20(15-13-19)30(35)36/h7-15,18,22,24H,16-17H2,1-6H3/t18-,22-,24-/m1/s1
SMILES: C[C@@H]1[C@@H](CC2=C(C=CC=C2N(C1=O)C3=CC=CC=C3N)C(F)(F)F)C4=CC=C(C=C4)OC
InChI: InChI=1S/C25H23F3N2O2/c1-15-18(16-10-12-17(32-2)13-11-16)14-19-20(25(26,27)28)6-5-9-22(19)30(24(15)31)23-8-4-3-7-21(23)29/h3-13,15,18H,14,29H2,1-2H3/t15-,18-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC(=C(C=C2)OC(=O)C3=CC=CS3)OC)/C#N
InChI: InChI=1S/C23H24N2O4S/c1-15-6-3-4-7-18(15)25-22(26)17(14-24)12-16-9-10-19(20(13-16)28-2)29-23(27)21-8-5-11-30-21/h5,8-13,15,18H,3-4,6-7H2,1-2H3,(H,25,26)/b17-12+/t15-,18-/m0/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C(=C3C[C@H](C[C@@H](C3)O)O)F)C
InChI: InChI=1S/C26H43FO3/c1-17(7-5-11-25(2,3)30)22-9-10-23-18(8-6-12-26(22,23)4)15-24(27)19-13-20(28)16-21(29)14-19/h15,17,20-23,28-30H,5-14,16H2,1-4H3/b18-15+/t17-,20-,21-,22-,23+,26-/m1/s1
SMILES: CCCCCCCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3C[C@H]([C@H](C[C@@H]3C2=O)Br)Br
InChI: InChI=1S/C22H27Br2NO4/c1-2-3-4-5-6-11-29-22(28)14-7-9-15(10-8-14)25-20(26)16-12-18(23)19(24)13-17(16)21(25)27/h7-10,16-19H,2-6,11-13H2,1H3/t16-,17-,18-,19+/m0/s1
SMILES: CCOC1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C20H22N2O4S/c1-3-26-17-10-8-16(9-11-17)22-19-13-27(24,25)12-18(19)21(20(22)23)15-6-4-14(2)5-7-15/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19-/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)N3[C@H](CC4=CC=CC=C43)C
InChI: InChI=1S/C20H25N3O3/c1-13-7-5-6-10-20(13)18(25)22(19(26)21-20)12-17(24)23-14(2)11-15-8-3-4-9-16(15)23/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3,(H,21,26)/t13-,14-,20-/m0/s1
SMILES: COC(=O)[C@@]1([C@H]2CCCC[C@H]2[C@](C1(OC)OC)(C(=O)OC)Cl)O
InChI: InChI=1S/C15H23ClO7/c1-20-11(17)13(16)9-7-5-6-8-10(9)14(19,12(18)21-2)15(13,22-3)23-4/h9-10,19H,5-8H2,1-4H3/t9-,10+,13-,14-/m1/s1
SMILES: C1CC1C2(O[C@@H]3C=C(C[C@H]([C@@H]3O2)OC(=O)C4=CC=CC=C4C=CCC5=CC=CC=C5O)C(=O)NCC6=CC(=CC=C6)C(=O)NCCO)C7CC7
InChI: InChI=1S/C40H42N2O8/c43-20-19-41-37(45)28-12-5-7-25(21-28)24-42-38(46)29-22-34(36-35(23-29)49-40(50-36,30-15-16-30)31-17-18-31)48-39(47)32-13-3-1-8-26(32)10-6-11-27-9-2-4-14-33(27)44/h1-10,12-14,21,23,30-31,34-36,43-44H,11,15-20,22,24H2,(H,41,45)(H,42,46)/t34-,35-,36+/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H](CC[C@]2(CC3=C1N=C(S3)CS(=O)(=O)C(C)(C)C)C)[C@H](C)C(=O)N4CCSCC4)O
InChI: InChI=1S/C25H40N2O4S3/c1-15(23(29)27-9-11-32-12-10-27)17-7-8-25(6)13-18-21(16(2)20(25)22(17)28)26-19(33-18)14-34(30,31)24(3,4)5/h15-17,20,22,28H,7-14H2,1-6H3/t15-,16-,17-,20+,22-,25-/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C(=CC=C8)NC(=O)C9=CC(=C(C=C9)C1OCCO1)C1OCCO1
InChI: InChI=1S/C39H39N3O8/c43-28-9-7-21-17-29-39(45)18-26-23-2-1-3-27(40-35(44)22-6-8-24(36-46-12-13-47-36)25(16-22)37-48-14-15-49-37)31(23)41-32(26)34-38(39,30(21)33(28)50-34)10-11-42(29)19-20-4-5-20/h1-3,6-9,16,20,29,34,36-37,41,43,45H,4-5,10-15,17-19H2,(H,40,44)/t29-,34+,38+,39-/m1/s1
SMILES: C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=C3C=CC(=C4)O)CCCCC[N+](C)(CCCCCCCCC(C(F)(F)F)(F)F)[O-])F)C)O
InChI: InChI=1S/C35H53F6NO3/c1-32-23-29(36)31-27-15-14-26(43)22-25(27)21-24(30(31)28(32)16-18-33(32,2)44)13-9-8-12-20-42(3,45)19-11-7-5-4-6-10-17-34(37,38)35(39,40)41/h14-15,22,24,28-31,43-44H,4-13,16-21,23H2,1-3H3/t24-,28+,29+,30+,31+,32+,33+,42?/m1/s1
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)COC(=O)CC3=CN=CC=C3
InChI: InChI=1S/C38H56N2O11/c1-8-31-28(21-48-32(44)18-26-10-9-14-39-20-26)16-22(2)11-12-29(42)23(3)17-27(13-15-41)37(24(4)30(43)19-33(45)50-31)51-38-36(47)34(40(6)7)35(46)25(5)49-38/h9-12,14-16,20,23-25,27-28,30-31,34-38,43,46-47H,8,13,17-19,21H2,1-7H3/b12-11+,22-16+/t23-,24+,25-,27+,28-,30-,31-,34+,35-,36-,37-,38+/m1/s1
SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)C(=O)N
InChI: InChI=1S/C41H63N11O12S/c1-22(2)15-24(17-33(56)52-64)38(60)48-27(16-23-10-12-25(53)13-11-23)40(62)49-28(18-31(42)54)39(61)46-19-34(57)45-20-35(58)47-26(37(43)59)7-5-6-14-44-32(55)9-4-3-8-30-36-29(21-65-30)50-41(63)51-36/h10-13,22,24,26-30,36,53,64H,3-9,14-21H2,1-2H3,(H2,42,54)(H2,43,59)(H,44,55)(H,45,57)(H,46,61)(H,47,58)(H,48,60)(H,49,62)(H,52,56)(H2,50,51,63)/t24?,26-,27-,28-,29-,30-,36-/m0/s1
SMILES: C[C@@]12CCC(=O)C=C1CC[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC=C4
InChI: InChI=1S/C19H19NO3/c1-19-10-9-14(21)11-12(19)7-8-15-16(19)18(23)20(17(15)22)13-5-3-2-4-6-13/h2-6,11,15-16H,7-10H2,1H3/t15-,16+,19+/m0/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(=C7)OC(F)(F)F)O)C(=O)N(C5=O)C8=CC(=CC=C8)[N+](=O)[O-]
InChI: InChI=1S/C40H31F3N4O8/c1-21-10-12-23(13-11-21)44-46-36(50)31-20-29-27(15-16-28-33(29)37(51)45(35(28)49)24-8-5-9-25(18-24)47(53)54)34(39(31,38(46)52)22-6-3-2-4-7-22)30-19-26(14-17-32(30)48)55-40(41,42)43/h2-15,17-19,28-29,31,33-34,44,48H,16,20H2,1H3/t28-,29+,31-,33-,34+,39+/m0/s1
SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=C[C@H]4C=CC=C[C@H]4OC3=O)C=O
InChI: InChI=1S/C19H14N2O3/c22-12-14-11-21(15-7-2-1-3-8-15)20-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-13,17H/t13-,17-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CSC2=NN(C(=S)S2)C3=CC=CC=C3
InChI: InChI=1S/C17H21N3OS3/c1-12-7-5-6-10-14(12)18-15(21)11-23-16-19-20(17(22)24-16)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,18,21)/t12-,14-/m0/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@H](C2=O)OC(=O)C)SC1)C(=O)OC(C)(C)C
InChI: InChI=1S/C16H21NO7S/c1-8(18)22-6-10-7-25-14-12(23-9(2)19)13(20)17(14)11(10)15(21)24-16(3,4)5/h12,14H,6-7H2,1-5H3/t12-,14+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)C[C@H]1[C@@H](OC(O1)(C)C)[C@H]([C@H]2COC(O2)(C)C)O[Si](C)(C)C(C)(C)C.[I-]
InChI: InChI=1S/C55H112NO5Si.HI/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-56(10,46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)47-49-51(60-55(8,9)58-49)52(50-48-57-54(6,7)59-50)61-62(11,12)53(3,4)5;/h49-52H,13-48H2,1-12H3;1H/q+1;/p-1/t49-,50+,51+,52-;/m0./s1
SMILES: CC(=O)OCC(=O)[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O
InChI: InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)NCC4=CC=CC=C4)CN5C=NC6=CC=CC=C65
InChI: InChI=1S/C34H34N4O4/c1-23-31(20-38-22-36-29-9-5-6-10-30(29)38)41-33(42-32(23)26-13-11-25(21-39)12-14-26)27-15-17-28(18-16-27)37-34(40)35-19-24-7-3-2-4-8-24/h2-18,22-23,31-33,39H,19-21H2,1H3,(H2,35,37,40)/t23-,31+,32+,33+/m1/s1
SMILES: CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC[C@H](C[C@@H]3C2=O)C
InChI: InChI=1S/C20H25NO4/c1-3-4-11-25-20(24)14-6-8-15(9-7-14)21-18(22)16-10-5-13(2)12-17(16)19(21)23/h6-9,13,16-17H,3-5,10-12H2,1-2H3/t13-,16+,17+/m1/s1
SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC(=C3)C[C@@H]4CN(C[C@@H]4C(=O)O)C(=O)OC5=CC=CC=C5
InChI: InChI=1S/C31H30N2O6/c1-21-28(32-29(38-21)23-10-4-2-5-11-23)15-16-37-26-14-8-9-22(18-26)17-24-19-33(20-27(24)30(34)35)31(36)39-25-12-6-3-7-13-25/h2-14,18,24,27H,15-17,19-20H2,1H3,(H,34,35)/t24-,27+/m1/s1
SMILES: C[C@H]1CN(CC[C@@H]1O)CCN2CCC(CC2)NC(=O)C3=CC4=C(N3)C=CC=C4OCC5=COC6=C5C=CC(=C6)F
InChI: InChI=1S/C31H37FN4O4/c1-20-17-36(12-9-28(20)37)14-13-35-10-7-23(8-11-35)33-31(38)27-16-25-26(34-27)3-2-4-29(25)39-18-21-19-40-30-15-22(32)5-6-24(21)30/h2-6,15-16,19-20,23,28,34,37H,7-14,17-18H2,1H3,(H,33,38)/t20-,28-/m0/s1