EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1[C@H]([C@H]([C@@H]([C@@H]([C@H](S1)SC2=CC=C(C=C2)[N+](=O)[O-])O)O)O)O
InChI: InChI=1S/C12H15NO6S2/c14-8-5-20-12(11(17)10(16)9(8)15)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11+,12-/m1/s1
SMILES: CC1CCN(CC1)C(=O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CCC(=C5)C(=O)C6=CC=CC=C6)C)C
InChI: InChI=1S/C33H43NO2/c1-22-15-19-34(20-16-22)31(36)29-12-11-27-26-10-9-25-21-24(30(35)23-7-5-4-6-8-23)13-17-32(25,2)28(26)14-18-33(27,29)3/h4-9,21-22,26-29H,10-20H2,1-3H3/t26-,27-,28-,29+,32-,33-/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)C4=CC=CC(=C4)CNC(=O)C(Cl)(Cl)Cl)CSC5=NC6=CC=CC=C6S5
InChI: InChI=1S/C35H31Cl3N2O4S2/c1-21-29(20-45-34-40-28-7-2-3-8-30(28)46-34)43-32(44-31(21)25-11-9-22(19-41)10-12-25)26-15-13-24(14-16-26)27-6-4-5-23(17-27)18-39-33(42)35(36,37)38/h2-17,21,29,31-32,41H,18-20H2,1H3,(H,39,42)/t21-,29+,31+,32+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)/C=C/C(=O)NNC(=S)N[C@@H]2CCC[C@H]([C@@H]2C)C)OC
InChI: InChI=1S/C21H31N3O3S/c1-5-27-19-13-16(9-11-18(19)26-4)10-12-20(25)23-24-21(28)22-17-8-6-7-14(2)15(17)3/h9-15,17H,5-8H2,1-4H3,(H,23,25)(H2,22,24,28)/b12-10+/t14-,15+,17-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CSC(=N4)NC(=O)C5=CC=CC=C5)CC[C@@H]6[C@@]3(C=CC(=O)N6C)C
InChI: InChI=1S/C29H35N3O2S/c1-28-15-13-21-19(9-12-24-29(21,2)16-14-25(33)32(24)3)20(28)10-11-22(28)23-17-35-27(30-23)31-26(34)18-7-5-4-6-8-18/h4-8,14,16-17,19-22,24H,9-13,15H2,1-3H3,(H,30,31,34)/t19-,20-,21-,22+,24+,28-,29+/m0/s1
SMILES: COC1=C(C=C(C=C1)[N+](=O)[O-])N2C(=O)[C@H]3[C@H]4C=CC=NN4[C@@H]([C@@H]3C2=O)C(=O)C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C23H17N5O8/c1-36-17-8-7-14(28(34)35)11-16(17)25-22(30)18-15-6-3-9-24-26(15)20(19(18)23(25)31)21(29)12-4-2-5-13(10-12)27(32)33/h2-11,15,18-20H,1H3/t15-,18+,19-,20+/m1/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]4CO[C@H](O4)[C@@H]5[C@H]3O5)OC)OC)C
InChI: InChI=1S/C17H26O9/c1-17(2)21-6-8-10(26-17)11(18-3)13(19-4)16(23-8)25-9-7-5-20-15(22-7)14-12(9)24-14/h7-16H,5-6H2,1-4H3/t7-,8-,9-,10-,11+,12+,13-,14+,15-,16+/m1/s1
SMILES: CC(=O)OC/C(=C/CC(C(C)(C)O)O)/[C@H]1CC[C@H]2[C@@H](O2)CCC(=C)[C@@H]1C(=O)OC
InChI: InChI=1S/C22H34O7/c1-13-6-9-17-18(29-17)10-8-16(20(13)21(25)27-5)15(12-28-14(2)23)7-11-19(24)22(3,4)26/h7,16-20,24,26H,1,6,8-12H2,2-5H3/b15-7-/t16-,17+,18+,19?,20+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=C(C=C(C=C4)C)C)N5N2CCC5
InChI: InChI=1S/C23H25N3O2/c1-14-5-8-17(9-6-14)20-19-21(25-12-4-11-24(20)25)23(28)26(22(19)27)18-10-7-15(2)13-16(18)3/h5-10,13,19-21H,4,11-12H2,1-3H3/t19-,20-,21+/m0/s1
SMILES: CC1=C(SC2=C1C(=O)NC(=N2)[C@H](C)OC(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)C
InChI: InChI=1S/C20H23N3O5S/c1-9-11(3)29-18-15(9)17(25)21-16(22-18)10(2)28-14(24)8-23-19(26)12-6-4-5-7-13(12)20(23)27/h10,12-13H,4-8H2,1-3H3,(H,21,22,25)/t10-,12-,13+/m0/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@H]([C@H](O2)CO)CCO)F
InChI: InChI=1S/C11H16FN3O4/c12-9-6(2-4-16)7(5-17)19-10(9)15-3-1-8(13)14-11(15)18/h1,3,6-7,9-10,16-17H,2,4-5H2,(H2,13,14,18)/t6-,7+,9-,10+/m0/s1
SMILES: C[C@]1([C@H]([C@@H](OC(=O)O1)CCO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)OCC4=CC=CC=C4)CCO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C38H54O6Si2/c1-36(2,3)45(8,9)41-28-26-38(7)34(40-29-30-19-13-10-14-20-30)33(43-35(39)44-38)25-27-42-46(37(4,5)6,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-24,33-34H,25-29H2,1-9H3/t33-,34-,38+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC(=O)NCC(F)(F)F)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChI: InChI=1S/C16H18F3N3O6/c1-8(22-12(24)9-4-2-3-5-10(9)13(22)25)14(26)28-6-11(23)21-15(27)20-7-16(17,18)19/h2-3,8-10H,4-7H2,1H3,(H2,20,21,23,27)/t8-,9+,10+/m0/s1
SMILES: COC(=O)[C@@H]1[C@@H](CC[C@H]2[C@@H]1C[C@@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
InChI: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17-,18-,19+/m1/s1
SMILES: C[C@H]1CC[C@H](OC(=O)C[C@H]1OCC2=CC=C(C=C2)OC)[C@H](C)C=O
InChI: InChI=1S/C19H26O5/c1-13-4-9-17(14(2)11-20)24-19(21)10-18(13)23-12-15-5-7-16(22-3)8-6-15/h5-8,11,13-14,17-18H,4,9-10,12H2,1-3H3/t13-,14+,17-,18+/m0/s1
SMILES: CC1=CC=C(C=C1)OC2=NC(=N[C@@]3(S2)[C@@]4(CC[C@@H](C4)C3(C)C)C)C5=CC=CC=C5
InChI: InChI=1S/C25H28N2OS/c1-17-10-12-20(13-11-17)28-22-26-21(18-8-6-5-7-9-18)27-25(29-22)23(2,3)19-14-15-24(25,4)16-19/h5-13,19H,14-16H2,1-4H3/t19-,24+,25-/m0/s1
SMILES: C1=CC(=CC=C1/C(=N/O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N
InChI: InChI=1S/C13H18N2O6S/c14-7-3-1-6(2-4-7)12(15-20)22-13-11(19)10(18)9(17)8(5-16)21-13/h1-4,8-11,13,16-20H,5,14H2/b15-12-/t8-,9-,10+,11-,13+/m1/s1
SMILES: CCCCCCOC1=C(C=C(C=C1)[C@H]2[C@@H](C(=C)NC3=NC=NN23)C(=O)OCCC)OC
InChI: InChI=1S/C23H32N4O4/c1-5-7-8-9-13-30-18-11-10-17(14-19(18)29-4)21-20(22(28)31-12-6-2)16(3)26-23-24-15-25-27(21)23/h10-11,14-15,20-21H,3,5-9,12-13H2,1-2,4H3,(H,24,25,26)/t20-,21+/m1/s1
SMILES: C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)C#N)CC5CCC5
InChI: InChI=1S/C22H28N2/c23-14-17-7-8-18-13-21-19-6-1-2-9-22(19,20(18)12-17)10-11-24(21)15-16-4-3-5-16/h7-8,12,16,19,21H,1-6,9-11,13,15H2/t19-,21+,22+/m0/s1
SMILES: CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)SC(=O)N(C)C
InChI: InChI=1S/C27H36FNO6S/c1-7-21(32)35-27(22(33)36-23(34)29(5)6)15(2)12-19-18-9-8-16-13-17(30)10-11-24(16,3)26(18,28)20(31)14-25(19,27)4/h10-11,13,15,18-20,31H,7-9,12,14H2,1-6H3/t15-,18-,19-,20-,24-,25-,26-,27-/m0/s1
SMILES: CC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H18N2O3/c1-12(23)13-8-9-19-18(11-13)16-6-3-7-17(16)20(21-19)14-4-2-5-15(10-14)22(24)25/h2-6,8-11,16-17,20-21H,7H2,1H3/t16-,17+,20+/m1/s1
SMILES: COC1=CC=CC(=C1)C2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)NC5=CC=CC=C5
InChI: InChI=1S/C21H22N6O4/c1-29-15-9-5-6-13(10-15)20-24-25-26-27(20)17-12-31-18-16(11-30-19(17)18)23-21(28)22-14-7-3-2-4-8-14/h2-10,16-19H,11-12H2,1H3,(H2,22,23,28)/t16-,17-,18+,19+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H](C=CO1)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C38H46O3Si2/c1-30-36(41-43(38(5,6)7,33-24-16-10-17-25-33)34-26-18-11-19-27-34)35(28-29-39-30)40-42(37(2,3)4,31-20-12-8-13-21-31)32-22-14-9-15-23-32/h8-30,35-36H,1-7H3/t30-,35-,36-/m1/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI: InChI=1S/C33H26O21/c34-14-1-10(2-15(35)23(14)42)29(46)51-22-9-50-33(54-32(49)13-7-20(40)26(45)21(41)8-13)28(53-31(48)12-5-18(38)25(44)19(39)6-12)27(22)52-30(47)11-3-16(36)24(43)17(37)4-11/h1-8,22,27-28,33-45H,9H2/t22-,27-,28+,33-/m0/s1
SMILES: CC(C)CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COC(=O)OC(C4=CC(=CC(=C4)OC)OC)C(=O)C5=CC=CC=C5)OP(N(C(C)C)C(C)C)OCCC#N
InChI: InChI=1S/C40H52N7O10P/c1-24(2)21-45-38(49)34-37(44-39(45)42)46(23-43-34)33-20-31(57-58(54-16-12-15-41)47(25(3)4)26(5)6)32(55-33)22-53-40(50)56-36(35(48)27-13-10-9-11-14-27)28-17-29(51-7)19-30(18-28)52-8/h9-11,13-14,17-19,23-26,31-33,36H,12,16,20-22H2,1-8H3,(H2,42,44)/t31-,32+,33+,36?,58?/m0/s1
SMILES: CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)N(C)C(=O)C
InChI: InChI=1S/C42H46N2O19/c1-12-7-20-26(33(52)23(12)39(56)43-13(2)40(57)58)25-18(10-19-27(34(25)53)30(49)17-8-16(59-6)9-21(46)24(17)29(19)48)31(50)37(20)62-42-36(55)38(28(14(3)61-42)44(5)15(4)45)63-41-35(54)32(51)22(47)11-60-41/h7-10,13-14,22,28,31-32,35-38,41-42,46-47,50-55H,11H2,1-6H3,(H,43,56)(H,57,58)/t13?,14?,22?,28?,31-,32?,35?,36?,37-,38?,41?,42?/m0/s1
SMILES: C[C@@]1(C[C@@H]2CC3=CC(=O)C[C@]3([C@@H]2C1)C)C(=O)OC
InChI: InChI=1S/C15H20O3/c1-14(13(17)18-3)6-9-4-10-5-11(16)7-15(10,2)12(9)8-14/h5,9,12H,4,6-8H2,1-3H3/t9-,12+,14-,15+/m0/s1
SMILES: B1(OC(C(O1)(C)C)(C)C)[C@]23C[C@H](O[C@H]([C@@H]2CCC4=C3CC=CC4)CC)CC
InChI: InChI=1S/C23H37BO3/c1-7-17-15-23(24-26-21(3,4)22(5,6)27-24)18-12-10-9-11-16(18)13-14-19(23)20(8-2)25-17/h9-10,17,19-20H,7-8,11-15H2,1-6H3/t17-,19+,20+,23+/m1/s1
SMILES: C1[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O[C@H](O1)C6=CC=CC=C6
InChI: InChI=1S/C33H32O5S/c1-5-13-24(14-6-1)21-34-30-29-28(23-36-32(38-29)26-17-9-3-10-18-26)37-33(39-27-19-11-4-12-20-27)31(30)35-22-25-15-7-2-8-16-25/h1-20,28-33H,21-23H2/t28-,29+,30+,31-,32+,33+/m1/s1
SMILES: C[C@@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@H]4[NH3+])C)O
InChI: InChI=1S/C19H33NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-17,21H,3-11,20H2,1-2H3/p+1/t12-,13-,14-,15+,16-,17-,18+,19+/m0/s1
SMILES: CN(C)C1=CC=C(O1)/C=N\N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4
InChI: InChI=1S/C16H17N3O3/c1-18(2)12-6-5-11(22-12)8-17-19-15(20)13-9-3-4-10(7-9)14(13)16(19)21/h3-6,8-10,13-14H,7H2,1-2H3/b17-8-/t9-,10+,13-,14-/m0/s1
SMILES: CC(=O)[C@]1(CC[C@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)O
InChI: InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](N3[C@H]([C@@H](N=C3N2)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C29H25N3/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)32-28(24-19-11-4-12-20-24)26(31-29(32)30-25)22-15-7-2-8-16-22/h1-20,25-28H,(H,30,31)/t25-,26-,27-,28-/m0/s1
SMILES: CCC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@@H](N3)[C@@H](C)O)C(=O)N(C4=O)CC5=CC=CC=C5OC)C(=O)N2
InChI: InChI=1S/C25H27N3O5/c1-4-14-9-7-10-16-21(14)26-24(32)25(16)19-18(20(27-25)13(2)29)22(30)28(23(19)31)12-15-8-5-6-11-17(15)33-3/h5-11,13,18-20,27,29H,4,12H2,1-3H3,(H,26,32)/t13-,18+,19+,20+,25+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C2=CC(=CC=C2)N3CCCC3=O
InChI: InChI=1S/C21H28N2O4/c1-14-7-3-4-10-18(14)22-20(25)15(2)27-21(26)16-8-5-9-17(13-16)23-12-6-11-19(23)24/h5,8-9,13-15,18H,3-4,6-7,10-12H2,1-2H3,(H,22,25)/t14-,15+,18+/m0/s1
SMILES: C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N.Cl
InChI: InChI=1S/C12H14N4O3.ClH/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19;/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14);1H/t8-,10-,11+;/m1./s1
SMILES: CC(=O)OC/C=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C
InChI: InChI=1S/C25H36O4/c1-16(26)28-14-11-18-6-8-22-21-7-5-19-15-20(29-17(2)27)9-12-25(19,4)23(21)10-13-24(18,22)3/h5,11,20-23H,6-10,12-15H2,1-4H3/b18-11+/t20-,21+,22+,23+,24-,25+/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)C4=C(C=CC=C4Cl)Cl)C5=CC=CS5
InChI: InChI=1S/C21H14Cl2N2O3S/c22-13-8-4-9-14(23)17(13)24-20(26)16-18(15-10-5-11-29-15)25(28-19(16)21(24)27)12-6-2-1-3-7-12/h1-11,16,18-19H/t16-,18-,19+/m0/s1
SMILES: CC(C1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC4=C(C=C3)C5CC6C7(O6)CC=CC(=O)[C@@]7(C5CC4)C
InChI: InChI=1S/C28H34O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30H,8,10-11,13-14H2,1-4H3/t15?,19?,20?,21?,23?,24-,25+,26+,27-,28?/m1/s1
SMILES: C=CCO[C@@H]([C@@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)CC3=C4C=CC=CC4=CC5=CC=CC=C53)C6=CC=NC7=CC=CC=C67.[Br-]
InChI: InChI=1S/C37H37N2O.BrH/c1-3-21-40-37(33-17-19-38-35-16-10-9-15-32(33)35)36-23-27-18-20-39(36,24-26(27)4-2)25-34-30-13-7-5-11-28(30)22-29-12-6-8-14-31(29)34;/h3-17,19,22,26-27,36-37H,1-2,18,20-21,23-25H2;1H/q+1;/p-1/t26-,27-,36-,37+,39?;/m0./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=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC(=CC=C8)Cl
InChI: InChI=1S/C42H35ClN2O7/c1-24(47)25-10-14-29(15-11-25)44-38(48)33-19-18-32-34(36(33)40(44)50)23-35-39(49)45(30-9-5-8-28(43)22-30)41(51)42(35,27-6-3-2-4-7-27)37(32)26-12-16-31(17-13-26)52-21-20-46/h2-18,22,33-37,46H,19-21,23H2,1H3/t33-,34+,35-,36-,37-,42+/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H](C2=C(C=CC(=C2O)/C=C/C(=O)N3CCOCC3)OC1(C)C)N4CCOCC4
InChI: InChI=1S/C24H32N2O7/c1-16(27)32-23-21(26-10-14-31-15-11-26)20-18(33-24(23,2)3)6-4-17(22(20)29)5-7-19(28)25-8-12-30-13-9-25/h4-7,21,23,29H,8-15H2,1-3H3/b7-5+/t21-,23+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@]2(CC#C/C=C\3/[C@@H]([C@H](C=C3C#C2)OC4=C(N=CC=C4)Cl)O[Si](C)(C)C(C)(C)C)O)C
InChI: InChI=1S/C28H34ClNO5Si/c1-26(2,3)36(6,7)35-24-20-11-8-9-14-28(31,23-18-32-27(4,5)34-23)15-13-19(20)17-22(24)33-21-12-10-16-30-25(21)29/h10-12,16-17,22-24,31H,14,18H2,1-7H3/b20-11+/t22-,23+,24-,28+/m0/s1
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN6C5=NC=C6)OP(=O)(O)O)O)O)O)N
InChI: InChI=1S/C22H28N7O16P3/c23-11-2-1-4-27(6-11)21-17(32)15(30)12(42-21)7-40-47(36,37)45-48(38,39)41-8-13-16(31)18(44-46(33,34)35)22(43-13)29-10-25-14-19-24-3-5-28(19)9-26-20(14)29/h1-6,9-10,12-13,15-18,21-22,30-32H,7-8,23H2,(H3-,33,34,35,36,37,38,39)/p+1/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
SMILES: COC1=CC=CC2=C1C=CC(=C2)C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4
InChI: InChI=1S/C18H20N2O2/c1-22-17-4-2-3-11-9-12(5-7-14(11)17)18(21)20-16-10-13-6-8-15(16)19-13/h2-5,7,9,13,15-16,19H,6,8,10H2,1H3,(H,20,21)/t13-,15+,16-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)N3C(=O)[C@H]4[C@H](C3=O)C5C6=CC=CC=C6C4C7=CC=CC=C57
InChI: InChI=1S/C32H24N2O3/c1-18-13-15-19(16-14-18)30(35)33-20-7-6-8-21(17-20)34-31(36)28-26-22-9-2-3-10-23(22)27(29(28)32(34)37)25-12-5-4-11-24(25)26/h2-17,26-29H,1H3,(H,33,35)/t26?,27?,28-,29-/m1/s1
SMILES: C=CCOC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CC6=CC=CC7=CC=CC=C76)C(=O)CCC8CCCC8)OCC=C
InChI: InChI=1S/C56H68N2O7/c1-3-33-62-45-28-29-51-49(36-45)54-47(26-13-15-32-60)43(22-12-14-31-59)35-48-50(57-64-39-41-19-6-5-7-20-41)37-52(56(65-51,55(48)54)63-34-4-2)58(53(61)30-27-40-17-8-9-18-40)38-44-24-16-23-42-21-10-11-25-46(42)44/h3-7,10-11,16,19-21,23-25,28-29,35-36,40,43,47,52,54-55,59-60H,1-2,8-9,12-15,17-18,22,26-27,30-34,37-39H2/t43-,47+,52-,54+,55+,56+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O
InChI: InChI=1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5-,6-,7+,8-,9-/m1/s1
SMILES: CC1=NC=C(C=N1)/C=C/2\C[C@H]3[C@@H]4CC[C@@H]5[C@@]([C@H]4CC[C@@]3([C@H]2O)C)(C=CC(=O)N5C)C
InChI: InChI=1S/C25H33N3O2/c1-15-26-13-16(14-27-15)11-17-12-20-18-5-6-21-24(2,10-8-22(29)28(21)4)19(18)7-9-25(20,3)23(17)30/h8,10-11,13-14,18-21,23,30H,5-7,9,12H2,1-4H3/b17-11+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
SMILES: CC1=NSC2=C1N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)SC
InChI: InChI=1S/C11H15N3O4S2/c1-4-6-10(20-13-4)14(11(12-6)19-2)9-8(17)7(16)5(3-15)18-9/h5,7-9,15-17H,3H2,1-2H3/t5-,7-,8-,9-/m1/s1
SMILES: CC1=CC(=O)N(S(=O)(=O)N1[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@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C32H42N2O21S/c1-13-10-24(43)34(32-30(53-21(9)42)28(51-19(7)40)26(49-17(5)38)23(55-32)12-47-15(3)36)56(44,45)33(13)31-29(52-20(8)41)27(50-18(6)39)25(48-16(4)37)22(54-31)11-46-14(2)35/h10,22-23,25-32H,11-12H2,1-9H3/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)CN2C=NC3=C(C2=O)C(=C(S3)C)C
InChI: InChI=1S/C18H25N3O2S/c1-10-6-5-7-14(11(10)2)20-15(22)8-21-9-19-17-16(18(21)23)12(3)13(4)24-17/h9-11,14H,5-8H2,1-4H3,(H,20,22)/t10-,11+,14-/m1/s1
SMILES: C1CC(=O)CCC1OC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CF)O)O)O)Cl
InChI: InChI=1S/C18H22ClFO6/c19-12-6-1-9(7-13(12)25-11-4-2-10(21)3-5-11)18-17(24)16(23)15(22)14(8-20)26-18/h1,6-7,11,14-18,22-24H,2-5,8H2/t14-,15-,16+,17-,18+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H](N2S(=O)(=O)C3=CC=C(C=C3)F)C(=O)NO
InChI: InChI=1S/C13H15FN2O4S/c14-9-2-5-11(6-3-9)21(19,20)16-10-4-1-8(7-10)12(16)13(17)15-18/h2-3,5-6,8,10,12,18H,1,4,7H2,(H,15,17)/t8-,10+,12-/m1/s1
SMILES: CCCC[Sn](CCCC)(CCCC)/C(=C/C(C[C@H]1[C@@H](CC=C([C@@H]1OCOC)C)C(=C)C)O)/CCOCC2=CC=CC=C2
InChI: InChI=1S/C25H35O4.3C4H9.Sn/c1-19(2)23-14-13-20(3)25(29-18-27-4)24(23)16-22(26)12-8-9-15-28-17-21-10-6-5-7-11-21;3*1-3-4-2;/h5-7,10-13,22-26H,1,9,14-18H2,2-4H3;3*1,3-4H2,2H3;/t22?,23-,24-,25-;;;;/m0..../s1
SMILES: C1CC[C@@]2(CC[NH2+][C@@H]([C@@H]2C1)C3=COC4=C(C3=O)C=C(C=C4)Cl)O
InChI: InChI=1S/C18H20ClNO3/c19-11-4-5-15-12(9-11)17(21)13(10-23-15)16-14-3-1-2-6-18(14,22)7-8-20-16/h4-5,9-10,14,16,20,22H,1-3,6-8H2/p+1/t14-,16+,18-/m0/s1
SMILES: C1=CC=C(C=C1)CCNC(=O)[C@@H]2[C@@H]([C@@H]([C@@H]3N2C=CC=C3)C(=O)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C30H27ClN2O2/c31-24-16-14-22(15-17-24)26-27(29(34)23-11-5-2-6-12-23)25-13-7-8-20-33(25)28(26)30(35)32-19-18-21-9-3-1-4-10-21/h1-17,20,25-28H,18-19H2,(H,32,35)/t25-,26-,27-,28+/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](CC2=NC(=C([C@H](C2C1=O)C3=C(C=C(C=C3)OC)OC)C(=O)OCC)C)C4=CC=CC=C4OC
InChI: InChI=1S/C31H35NO8/c1-7-39-30(34)25-17(3)32-22-16-21(19-11-9-10-12-23(19)37-5)27(31(35)40-8-2)29(33)28(22)26(25)20-14-13-18(36-4)15-24(20)38-6/h9-15,21,26-28H,7-8,16H2,1-6H3/t21-,26-,27-,28?/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2C(=O)COC(=O)CCC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C21H26N2O3S/c24-20(23-13-5-7-15-6-1-3-9-17(15)23)14-26-21(25)12-11-19-22-16-8-2-4-10-18(16)27-19/h2,4,8,10,15,17H,1,3,5-7,9,11-14H2/t15-,17+/m1/s1
SMILES: CC(C)NC1=C(C2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl)C=O
InChI: InChI=1S/C17H20Cl2N2O5/c1-7(2)20-16-9(5-22)8-3-10(18)11(19)4-12(8)21(16)17-15(25)14(24)13(6-23)26-17/h3-5,7,13-15,17,20,23-25H,6H2,1-2H3/t13-,14-,15-,17-/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C=C4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1
InChI: InChI=1S/C29H42O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h13,16-17,19-22,24,26H,6-12,14-15H2,1-5H3/t16-,17+,19+,20+,21-,22+,24+,26+,27+,28-,29-/m1/s1
SMILES: CC(C)C[C@@H](C(=O)NCC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H]2[C@H](O2)C3=CC=CC=C3
InChI: InChI=1S/C23H31N3O4/c1-4-12-24-21(27)17(14-15(2)3)25-22(28)18-11-8-13-26(18)23(29)20-19(30-20)16-9-6-5-7-10-16/h4-7,9-10,15,17-20H,1,8,11-14H2,2-3H3,(H,24,27)(H,25,28)/t17-,18+,19+,20-/m0/s1
SMILES: CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC[C@H]3[C@@H](O3)CCC
InChI: InChI=1S/C29H40O5/c1-3-5-6-7-8-9-10-11-21-31-24-15-13-23(14-16-24)29(30)33-26-19-17-25(18-20-26)32-22-28-27(34-28)12-4-2/h13-20,27-28H,3-12,21-22H2,1-2H3/t27-,28-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]2[C@@H](O1)N3C4=NC=NC(=C4N=C3S2)N)OC(=O)C
InChI: InChI=1S/C14H15N5O5S/c1-5(20)22-3-7-9(23-6(2)21)10-13(24-7)19-12-8(18-14(19)25-10)11(15)16-4-17-12/h4,7,9-10,13H,3H2,1-2H3,(H2,15,16,17)/t7-,9-,10+,13-/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)I
InChI: InChI=1S/C19H23IN7O12P/c20-6-1-26(19(33)25-16(6)32)17-12(30)10(28)7(38-17)2-36-40(34,35)37-3-8-11(29)13(31)18(39-8)27-5-24-9-14(21)22-4-23-15(9)27/h1,4-5,7-8,10-13,17-18,28-31H,2-3H2,(H,34,35)(H2,21,22,23)(H,25,32,33)/t7-,8-,10-,11-,12-,13-,17-,18-/m1/s1
SMILES: C1[C@@H]([C@H]2[C@H]([C@@H](O1)CO2)O[C@@H]3[C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O
InChI: InChI=1S/C32H30O11/c33-22-16-37-23-17-38-25(22)26(23)43-32-28(42-31(36)21-14-8-3-9-15-21)27(41-30(35)20-12-6-2-7-13-20)24(40-32)18-39-29(34)19-10-4-1-5-11-19/h1-15,22-28,32-33H,16-18H2/t22-,23-,24+,25-,26-,27+,28-,32+/m0/s1
SMILES: C1=C([C@@H]([C@@H]([C@@H]([C@H]1N=[N+]=[N-])O)CO)CO)CO
InChI: InChI=1S/C9H15N3O4/c10-12-11-8-1-5(2-13)6(3-14)7(4-15)9(8)16/h1,6-9,13-16H,2-4H2/t6-,7-,8-,9-/m0/s1
SMILES: CCCCOC(=O)CCCCCCC1=C(C[C@H]([C@@H]1/C=C/[C@H](C2CCCC2)O)O)OC(=O)C
InChI: InChI=1S/C26H42O6/c1-3-4-17-31-26(30)14-8-6-5-7-13-22-21(24(29)18-25(22)32-19(2)27)15-16-23(28)20-11-9-10-12-20/h15-16,20-21,23-24,28-29H,3-14,17-18H2,1-2H3/b16-15+/t21-,23-,24-/m1/s1
SMILES: C1=CC=C(C=C1)C(CN2C=NC=N2)([C@@H]3[C@H](O3)C4=CC=CC=C4Cl)O
InChI: InChI=1S/C18H16ClN3O2/c19-15-9-5-4-8-14(15)16-17(24-16)18(23,10-22-12-20-11-21-22)13-6-2-1-3-7-13/h1-9,11-12,16-17,23H,10H2/t16-,17+,18?/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C
InChI: InChI=1S/C31H50O5/c1-26(2)12-14-31(25(35)36-7)15-13-29(5)19(20(31)16-26)8-9-23-27(3)17-21(33)24(34)28(4,18-32)22(27)10-11-30(23,29)6/h8,20-24,32-34H,9-18H2,1-7H3/t20-,21+,22+,23+,24-,27-,28+,29+,30+,31-/m0/s1
SMILES: CCCCCCC/C=C/C=C(\C)/[C@@H]([C@@H]1[C@H]2CC(=O)C[C@@H]2OC(=O)[C@@H]1O)O
InChI: InChI=1S/C21H32O5/c1-3-4-5-6-7-8-9-10-11-14(2)19(23)18-16-12-15(22)13-17(16)26-21(25)20(18)24/h9-11,16-20,23-24H,3-8,12-13H2,1-2H3/b10-9+,14-11+/t16-,17-,18-,19-,20+/m0/s1
SMILES: C[C@@]12CCCC([C@H]1CCC(=O)[C@H]2CC3=C(C=CC(=C3)O)O)(C)C
InChI: InChI=1S/C20H28O3/c1-19(2)9-4-10-20(3)15(17(23)7-8-18(19)20)12-13-11-14(21)5-6-16(13)22/h5-6,11,15,18,21-22H,4,7-10,12H2,1-3H3/t15-,18-,20+/m1/s1
SMILES: CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3/C=C\C=[C-]C#C[C@@]4(CC(=O)C(=C3C4CCSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)S)O)O
InChI: InChI=1S/C38H56N3O13S4/c1-7-39-23-19-49-28(17-27(23)47-4)53-34-33(44)31(41-54-29-16-24(42)35(55)21(3)50-29)20(2)51-36(34)52-26-12-10-8-9-11-14-38(46)18-25(43)32(40-37(45)48-5)30(26)22(38)13-15-57-58-56-6/h8,10,12,20-24,26-29,31,33-36,39,41-42,44,46,55H,7,13,15-19H2,1-6H3,(H,40,45)/q-1/b12-10-/t20-,21-,22?,23+,24+,26+,27+,28+,29+,31-,33+,34-,35-,36+,38+/m1/s1
SMILES: CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)C4C[C@@H]([C@H](O4)CO)F
InChI: InChI=1S/C22H25FN2O4/c1-2-3-4-5-14-6-8-15(9-7-14)18-10-16-12-25(22(27)24-21(16)29-18)20-11-17(23)19(13-26)28-20/h6-10,12,17,19-20,26H,2-5,11,13H2,1H3/t17-,19+,20?/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H]3C[C@H]2[C@@H](C3)NC(=S)N/N=C\C4=CC=CC=N4
InChI: InChI=1S/C17H20N4S/c22-17(21-19-10-12-4-1-2-7-18-12)20-16-9-11-8-15(16)14-6-3-5-13(11)14/h1-4,6-7,10-11,13-16H,5,8-9H2,(H2,20,21,22)/b19-10-/t11-,13-,14+,15-,16-/m1/s1
SMILES: CC(=O)O[C@H]1C[C@]2([C@@H](CC[C@]2(SC)SCC(=O)N)[C@H]3C1([C@]4(C=CC(=O)C=C4CC3)C)F)C
InChI: InChI=1S/C24H32FNO4S2/c1-14(27)30-19-12-22(3)17(8-10-23(22,31-4)32-13-20(26)29)18-6-5-15-11-16(28)7-9-21(15,2)24(18,19)25/h7,9,11,17-19H,5-6,8,10,12-13H2,1-4H3,(H2,26,29)/t17-,18-,19-,21-,22-,23-,24?/m0/s1
SMILES: CC1=CC=C(C=C1)[S@](=O)[C@H]2[C@@H](O2)CCC3=CC=CC=C3
InChI: InChI=1S/C17H18O2S/c1-13-7-10-15(11-8-13)20(18)17-16(19-17)12-9-14-5-3-2-4-6-14/h2-8,10-11,16-17H,9,12H2,1H3/t16-,17-,20-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](C[C@@](CC1=O)(C2=CC=C(C=C2)Cl)O)C=C(Cl)Cl
InChI: InChI=1S/C17H17Cl3O4/c1-2-24-16(22)15-10(7-14(19)20)8-17(23,9-13(15)21)11-3-5-12(18)6-4-11/h3-7,10,15,23H,2,8-9H2,1H3/t10-,15+,17-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@@]2([C@@H]3[C@]2(C(=O)OC4=C3C5=CC=CC=C5C=C4)C(=O)C)C
InChI: InChI=1S/C25H20O4/c1-14-8-10-17(11-9-14)22(27)24(3)21-20-18-7-5-4-6-16(18)12-13-19(20)29-23(28)25(21,24)15(2)26/h4-13,21H,1-3H3/t21-,24+,25+/m1/s1
SMILES: CC1=C(C=C(C=C1)O[C@@H]2CCN(C[C@H]2O)C(=O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C21H25NO4/c1-15-8-9-18(12-16(15)2)26-20-10-11-22(13-19(20)23)21(24)25-14-17-6-4-3-5-7-17/h3-9,12,19-20,23H,10-11,13-14H2,1-2H3/t19-,20-/m1/s1
SMILES: CC1=CC(=C(S1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)C(=O)OC
InChI: InChI=1S/C15H19NO5S/c1-8-7-11(15(20)21-2)13(22-8)16-12(17)9-5-3-4-6-10(9)14(18)19/h7,9-10H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@H]([C@H]1SC3=CC=CC=C3[N+](=O)[O-])Cl)C4=C(C(=CC(=C4)Cl)Cl)N[C@H]2C5=CC=CC=C5Cl
InChI: InChI=1S/C24H18Cl4N2O2S/c25-12-9-14-21-15(11-20(22(21)28)33-19-8-4-3-7-18(19)30(31)32)23(29-24(14)17(27)10-12)13-5-1-2-6-16(13)26/h1-10,15,20-23,29H,11H2/t15-,20+,21-,22+,23+/m1/s1
SMILES: C[C@]12[C@H](CC(=O)O1)[C@@H]3[C@H](O2)CC4=C(C=C(C=C4O3)OC)O
InChI: InChI=1S/C15H16O6/c1-15-9(6-13(17)21-15)14-12(20-15)5-8-10(16)3-7(18-2)4-11(8)19-14/h3-4,9,12,14,16H,5-6H2,1-2H3/t9-,12-,14-,15-/m1/s1
SMILES: COC1=C(C=C(C=C1)CCNC(=S)NNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)OC
InChI: InChI=1S/C20H29N3O3S/c1-25-17-6-4-13(11-18(17)26-2)7-8-21-20(27)23-22-19(24)12-16-10-14-3-5-15(16)9-14/h4,6,11,14-16H,3,5,7-10,12H2,1-2H3,(H,22,24)(H2,21,23,27)/t14-,15+,16+/m0/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC(=C(C=C2)Br)Cl)C(=O)[O-]
InChI: InChI=1S/C14H15BrClNO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/p-1/t9-,10+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O)OC(=O)C
InChI: InChI=1S/C33H34N2O9/c1-20-18-35(32(39)34-30(20)38)31-29(43-21(2)36)28(37)27(44-31)19-42-33(22-8-6-5-7-9-22,23-10-14-25(40-3)15-11-23)24-12-16-26(41-4)17-13-24/h5-18,27-29,31,37H,19H2,1-4H3,(H,34,38,39)/t27-,28+,29-,31-/m1/s1