EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C(CC2=CC=CC=C2)(CC3=CC=CC=C3)C(=O)C)C(C)C
InChI: InChI=1S/C28H36O3/c1-20(2)25-16-15-21(3)17-26(25)31-27(30)28(22(4)29,18-23-11-7-5-8-12-23)19-24-13-9-6-10-14-24/h5-14,20-21,25-26H,15-19H2,1-4H3/t21-,25+,26+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C
InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22+,23+,24+,25+,26+,27-/m1/s1
SMILES: CCCCOC(=O)[C@@H]1[C@@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)OCCCC
InChI: InChI=1S/C26H30O4/c1-3-5-15-29-25(27)23-21-17-11-7-9-13-19(17)22(20-14-10-8-12-18(20)21)24(23)26(28)30-16-6-4-2/h7-14,21-24H,3-6,15-16H2,1-2H3/t21?,22?,23-,24+
SMILES: CC(=O)N(CC1=C(C=C(C=C1)Cl)Cl)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C26H29Cl2IN2O7/c1-14(34)31(12-16-3-4-18(27)11-19(16)28)21-9-17(26(36)30-5-6-32)10-22(24(21)35)38-25-20(29)7-15(13-33)8-23(25)37-2/h3-4,7-8,10-11,21-22,24,32-33,35H,5-6,9,12-13H2,1-2H3,(H,30,36)/t21-,22+,24+/m1/s1
SMILES: CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC3=NC(=NC(=C3)C4=CC=CC=C4)SC)C(=O)O)C
InChI: InChI=1S/C19H20N4O3S2/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)21-12-9-11(20-18(22-12)27-3)10-7-5-4-6-8-10/h4-9,13-14,16H,1-3H3,(H,25,26)(H,20,21,22)/t13-,14+,16+/m1/s1
SMILES: CC[C@]12[C@H]3[C@@H](C(=O)N(C3=O)C4=CC(=CC=C4)[N+](=O)[O-])[C@](C1=O)(C(=C2C5=CC=CC=C5)C6=CC=CC=C6)CC
InChI: InChI=1S/C31H26N2O5/c1-3-30-23(19-12-7-5-8-13-19)24(20-14-9-6-10-15-20)31(4-2,29(30)36)26-25(30)27(34)32(28(26)35)21-16-11-17-22(18-21)33(37)38/h5-18,25-26H,3-4H2,1-2H3/t25-,26-,30-,31+/m0/s1
SMILES: CC1([C@H]([C@@H]1C(=O)NC2=NN=C(S2)SCC=C)C=C(Cl)Cl)C
InChI: InChI=1S/C13H15Cl2N3OS2/c1-4-5-20-12-18-17-11(21-12)16-10(19)9-7(6-8(14)15)13(9,2)3/h4,6-7,9H,1,5H2,2-3H3,(H,16,17,19)/t7-,9+/m0/s1
SMILES: CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@H]3CC=C2C1)CC[C@H]4OC(=O)C)C)C
InChI: InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20+,21-,22+,23+/m1/s1
SMILES: [2H]C([2H])(CCCCCCCCCCCCCC(C(C)N)O)C(=O)C([2H])([2H])CCCCCCC(C(CO)N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C34H68N2O9/c1-25(35)28(40)21-17-13-9-7-5-3-2-4-6-8-11-15-19-26(39)20-16-12-10-14-18-22-29(27(36)23-37)44-34-33(43)32(42)31(41)30(24-38)45-34/h25,27-34,37-38,40-43H,2-24,35-36H2,1H3/t25?,27?,28?,29?,30-,31-,32+,33-,34-/m1/s1/i19D2,20D2
SMILES: COC(=O)C1=CC(=O)[C@H]2[C@H](C1)O[C@]3(CCCCO3)[C@]4(O2)CCCCO4
InChI: InChI=1S/C18H24O7/c1-21-16(20)12-10-13(19)15-14(11-12)24-17(6-2-4-8-22-17)18(25-15)7-3-5-9-23-18/h10,14-15H,2-9,11H2,1H3/t14-,15-,17+,18+/m0/s1
SMILES: CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2NC(=O)[C@H]3CC=CC[C@H]3C(=O)O
InChI: InChI=1S/C22H22N2O4/c1-14-7-6-8-15(13-14)23-21(26)18-11-4-5-12-19(18)24-20(25)16-9-2-3-10-17(16)22(27)28/h2-8,11-13,16-17H,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O
InChI: InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-29(22,23)26-28(20,21)5-27(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(C(P(=O)(C(P(=O)(O)O)(Cl)Cl)O)(Cl)Cl)O)O)O)N
InChI: InChI=1S/C12H16Cl4N5O11P3/c13-11(14,34(26,27)28)33(24,25)12(15,16)35(29,30)31-1-4-6(22)7(23)10(32-4)21-3-20-5-8(17)18-2-19-9(5)21/h2-4,6-7,10,22-23H,1H2,(H,24,25)(H,29,30)(H2,17,18,19)(H2,26,27,28)/t4-,6-,7-,10+/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CO)C)O[C@H]1COC(=O)C
InChI: InChI=1S/C17H30O5/c1-11-5-7-17(21-15(11)10-20-14(4)19)8-6-12(2)16(22-17)13(3)9-18/h11-13,15-16,18H,5-10H2,1-4H3/t11-,12+,13-,15+,16-,17-/m1/s1
SMILES: COC(=O)C1=CC=CC=C1N2C(=O)[C@H]3[C@@H](C2=O)[C@H](N4[C@H]3C5=CC=CC=C5C=N4)C(=O)C6=CC=C(C=C6)F
InChI: InChI=1S/C28H20FN3O5/c1-37-28(36)19-8-4-5-9-20(19)31-26(34)21-22(27(31)35)24(25(33)15-10-12-17(29)13-11-15)32-23(21)18-7-3-2-6-16(18)14-30-32/h2-14,21-24H,1H3/t21-,22+,23-,24-/m0/s1
SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@H]3C2)C(=O)CN=C(C4=CC=CC=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C25H28N2O3S/c1-24(2)20-13-14-25(24)17-31(29,30)27(21(25)15-20)22(28)16-26-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-21H,13-17H2,1-2H3/t20-,21+,25-/m1/s1
SMILES: C1[C@]23C=C[C@H](O2)[C@@H]([C@@H]3C(=O)N1CC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C23H21NO4/c25-21-20-19(22(26)27-14-17-9-5-2-6-10-17)18-11-12-23(20,28-18)15-24(21)13-16-7-3-1-4-8-16/h1-12,18-20H,13-15H2/t18-,19-,20+,23-/m0/s1
SMILES: C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)NC)OC)O)N)N)N
InChI: InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9-,10-,11-,12+,13+,14+,15+/m0/s1
SMILES: CC(=CCC/C(=C/CC/C(=C/C[C@H]1CCC(=O)[C@]2([C@@]1(C2)C)CC/C(=C/CO[Si](C)(C)C(C)(C)C)/C)/C)/CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C41H74O3Si2/c1-32(2)18-16-20-35(30-44-46(14,15)39(8,9)10)21-17-19-33(3)22-23-36-24-25-37(42)41(31-40(36,41)11)28-26-34(4)27-29-43-45(12,13)38(5,6)7/h18,21-22,27,36H,16-17,19-20,23-26,28-31H2,1-15H3/b33-22+,34-27+,35-21-/t36-,40+,41-/m0/s1
SMILES: CC(C)(C1CCC(=CC1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
InChI: InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)20(30)33-9-15-17(27)18(28)19(29)22(34-15)35-21(31)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3/t12?,15-,17-,18+,19-,22+/m1/s1
SMILES: CC1=CC=CC=C1N2[C@@H]3CCCC[C@H]3N(C2=S)C4=CC=CC=C4C
InChI: InChI=1S/C21H24N2S/c1-15-9-3-5-11-17(15)22-19-13-7-8-14-20(19)23(21(22)24)18-12-6-4-10-16(18)2/h3-6,9-12,19-20H,7-8,13-14H2,1-2H3/t19-,20-/m1/s1
SMILES: CCOC(=O)/C(=C/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C
InChI: InChI=1S/C22H36O2/c1-7-24-20(23)17(3)10-8-11-18-16(2)12-13-19-21(4,5)14-9-15-22(18,19)6/h10,18-19H,2,7-9,11-15H2,1,3-6H3/b17-10+/t18-,19-,22+/m0/s1
SMILES: CC1=CC(=C([C@@H]2[C@]1(S(=O)(=O)C(=C2Br)C3=CC=CC=C3)C)C4=CC=CC=C4)Br
InChI: InChI=1S/C22H18Br2O2S/c1-14-13-17(23)18(15-9-5-3-6-10-15)19-20(24)21(16-11-7-4-8-12-16)27(25,26)22(14,19)2/h3-13,19H,1-2H3/t19-,22-/m0/s1
SMILES: CN(C)C(=O)O[C@@H]1C[C@H]2[C@@]3(CCN(CC4=C3C(=C(C=C4)O)O2)CC5=CC=CC=C5)C=C1
InChI: InChI=1S/C25H28N2O4/c1-26(2)24(29)30-19-10-11-25-12-13-27(15-17-6-4-3-5-7-17)16-18-8-9-20(28)23(22(18)25)31-21(25)14-19/h3-11,19,21,28H,12-16H2,1-2H3/t19-,21-,25-/m0/s1
SMILES: C1CC(CCC1N2C[C@@H]([C@H](C2)O)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)(C4=CC=C(C=C4)C(F)(F)F)O
InChI: InChI=1S/C27H29F6N3O4/c28-26(29,30)18-6-4-17(5-7-18)25(40)10-8-20(9-11-25)36-14-21(22(37)15-36)35-23(38)13-34-24(39)16-2-1-3-19(12-16)27(31,32)33/h1-7,12,20-22,37,40H,8-11,13-15H2,(H,34,39)(H,35,38)/t20?,21-,22-,25?/m0/s1
SMILES: C[C@H]1CC[C@@H]2[C@H]1[C@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7-,9+,10-,11+,12-,13+,15+,16-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=COC6=C(C5)C=C(C=C6)O)C(=O)N(C4=O)C7=CC=C(C=C7)Br
InChI: InChI=1S/C32H24BrNO6/c1-15-10-25(36)29-24(30(15)37)13-23-21(27(29)17-11-16-12-20(35)6-9-26(16)40-14-17)7-8-22-28(23)32(39)34(31(22)38)19-4-2-18(33)3-5-19/h2-7,9-10,12,14,22-23,27-28,35H,8,11,13H2,1H3/t22-,23+,27-,28-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)CNC(=O)C2=CC=CC=C2F
InChI: InChI=1S/C19H25FN2O4/c1-12-7-3-6-10-16(12)22-18(24)13(2)26-17(23)11-21-19(25)14-8-4-5-9-15(14)20/h4-5,8-9,12-13,16H,3,6-7,10-11H2,1-2H3,(H,21,25)(H,22,24)/t12-,13+,16-/m0/s1
SMILES: C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23?,24+,25-,27-/m1/s1
SMILES: CC(=O)C1=CC([C@H]2[C@H](C1)O[C@@H]3[C@H]2[C@H]([C@H]4[C@H](O3)COC(O4)(C)C)OCC5=CC=CC=C5)(C)C
InChI: InChI=1S/C26H34O6/c1-15(27)17-11-18-21(25(2,3)12-17)20-23(28-13-16-9-7-6-8-10-16)22-19(31-24(20)30-18)14-29-26(4,5)32-22/h6-10,12,18-24H,11,13-14H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-/m0/s1
SMILES: C1CN2[C@@H]([C@H]1SCC3=CC=CO3)C(=O)NC4=C(C2=O)C=C(C=C4)C5=CC=CC=C5
InChI: InChI=1S/C23H20N2O3S/c26-22-21-20(29-14-17-7-4-12-28-17)10-11-25(21)23(27)18-13-16(8-9-19(18)24-22)15-5-2-1-3-6-15/h1-9,12-13,20-21H,10-11,14H2,(H,24,26)/t20-,21-/m0/s1
SMILES: CN1C(=N)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1
SMILES: CCCCCC(=O)NCCCO[C@@H]1C[C@@]2(CC[C@H]1C(N2C)(C)C)C
InChI: InChI=1S/C20H38N2O2/c1-6-7-8-10-18(23)21-13-9-14-24-17-15-20(4)12-11-16(17)19(2,3)22(20)5/h16-17H,6-15H2,1-5H3,(H,21,23)/t16-,17-,20+/m1/s1
SMILES: CC[C@]12CCCN3[C@H]1[C@]4(CC3)[C@H](CC2)N(C5=C4C=CC(=C5O)OC)C(=O)C
InChI: InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3/t17-,20+,21+,22-/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C29H50N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(37)40-17-22(35)18-41-44(38,39)42-19-24-23(36)16-25(43-24)34-21-33-27-28(30)31-20-32-29(27)34/h20-25,35-36H,2-19H2,1H3,(H,38,39)(H2,30,31,32)/t22-,23+,24-,25-/m1/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,11-,12-,13-,14?/m1/s1
SMILES: CC(=O)O[C@@H]1C[C@@H]([C@@H](C[C@@H]1OC(=O)C)NC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChI: InChI=1S/C14H16F6N2O6/c1-5(23)27-9-3-7(21-11(25)13(15,16)17)8(4-10(9)28-6(2)24)22-12(26)14(18,19)20/h7-10H,3-4H2,1-2H3,(H,21,25)(H,22,26)/t7-,8+,9+,10-
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)C(=O)C=C)C=C(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C28H33NO2/c1-5-26(30)29-27(31-25-18-20(2)16-17-24(25)28(29,3)4)19-23(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h5-15,19-20,24-25,27H,1,16-18H2,2-4H3/t20-,24-,25-,27+/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)C(=O)[O-])N[C@@H]2C5=C(C=C(C=C5)Cl)Cl
InChI: InChI=1S/C25H19Cl3N2O4S/c26-12-8-9-13(17(27)10-12)23-16-11-20(35-19-7-2-1-6-18(19)30(33)34)22(28)21(16)14-4-3-5-15(25(31)32)24(14)29-23/h1-10,16,20-23,29H,11H2,(H,31,32)/p-1/t16-,20+,21-,22+,23+/m0/s1
SMILES: C[C@@H]1C[C@H]1C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CCCCC(=O)[O-]
InChI: InChI=1S/C17H19NO4S2/c1-10-8-12(10)13-6-5-11(22-13)9-14-16(21)18(17(23)24-14)7-3-2-4-15(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20)/p-1/b14-9-/t10-,12-/m1/s1
SMILES: CC1=C(C=C(C=C1)N(CC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@@H]4CC[C@@H]3C4)S(=O)(=O)C)C
InChI: InChI=1S/C24H30N2O3S/c1-16-4-11-22(12-17(16)2)26(30(3,28)29)15-18-5-8-20(9-6-18)24(27)25-23-14-19-7-10-21(23)13-19/h4-6,8-9,11-12,19,21,23H,7,10,13-15H2,1-3H3,(H,25,27)/t19-,21-,23-/m1/s1
SMILES: CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C=O)C)CC(=O)OC)C
InChI: InChI=1S/C29H34O8/c1-15-18(17-8-10-35-13-17)11-19-23(15)29(5)20(12-22(33)34-6)28(4)21(32)7-9-27(3,14-30)25(28)24(26(29)37-19)36-16(2)31/h7-10,13-14,18-20,24-26H,11-12H2,1-6H3/t18-,19-,20-,24-,25+,26-,27+,28+,29-/m1/s1
SMILES: C[C@]12C[C@H]([C@](O[C@@H]1C[C@@H]([C@@](O2)(C)CCCC(=O)O)O)(C)CCOCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C31H42O7/c1-29(16-10-15-28(33)34)25(32)19-26-31(3,38-29)20-27(36-22-24-13-8-5-9-14-24)30(2,37-26)17-18-35-21-23-11-6-4-7-12-23/h4-9,11-14,25-27,32H,10,15-22H2,1-3H3,(H,33,34)/t25-,26+,27+,29+,30-,31-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC(=O)NCC3=CC=C(C=C3)F
InChI: InChI=1S/C19H21FN2O5/c20-13-7-5-12(6-8-13)9-21-16(23)11-27-17(24)10-22-18(25)14-3-1-2-4-15(14)19(22)26/h5-8,14-15H,1-4,9-11H2,(H,21,23)/t14-,15+
SMILES: CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@]3(C2)CCC4=CC(=NC=C34)OC
InChI: InChI=1S/C19H26N2O3/c1-18(2,3)24-17(22)21-13-5-6-15(21)19(10-13)8-7-12-9-16(23-4)20-11-14(12)19/h9,11,13,15H,5-8,10H2,1-4H3/t13-,15+,19-/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCNC(=O)N)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC8=CC=C(C=C8)N9CCOCC9
InChI: InChI=1S/C53H52N6O11/c1-66-31-32-69-52(65)58-41-23-18-34(11-10-24-55-51(54)64)33-40(41)53(50(58)63)43(48(61)56-37-19-21-38(22-20-37)57-25-28-67-29-26-57)45-49(62)70-46(36-14-6-3-7-15-36)44(35-12-4-2-5-13-35)59(45)47(53)39-16-8-9-17-42(39)68-30-27-60/h2-9,12-23,33,43-47,60H,24-32H2,1H3,(H,56,61)(H3,54,55,64)/t43-,44-,45-,46+,47+,53-/m1/s1
SMILES: CC1=CC2=C(C(=C1)Br)N[C@@H]3[C@H](C2(C)C)CSC4=C3C(=NN4C5=CC=CC=C5)C
InChI: InChI=1S/C23H24BrN3S/c1-13-10-16-20(18(24)11-13)25-21-17(23(16,3)4)12-28-22-19(21)14(2)26-27(22)15-8-6-5-7-9-15/h5-11,17,21,25H,12H2,1-4H3/t17-,21-/m1/s1
SMILES: COC(=O)C1=CC(=CC=C1)NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)NC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C26H25N3O6S/c1-32-24(30)16-8-4-9-17(12-16)27-25(36)28-20-13-33-23-21(14-34-22(20)23)35-26(31)29-19-11-5-7-15-6-2-3-10-18(15)19/h2-12,20-23H,13-14H2,1H3,(H,29,31)(H2,27,28,36)/t20-,21+,22+,23+/m0/s1
SMILES: CN1[C@H](N2[C@@H]([C@@H]3[C@H](O2)C(=O)N(C3=O)C)C4=CC=CC=C41)C5=CC=CC=C5
InChI: InChI=1S/C20H19N3O3/c1-21-14-11-7-6-10-13(14)16-15-17(20(25)22(2)19(15)24)26-23(16)18(21)12-8-4-3-5-9-12/h3-11,15-18H,1-2H3/t15-,16-,17+,18-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=NN=C2SCC(=O)C3=C(NC4=CC=CC=C43)C)C5=CN=CC=C5
InChI: InChI=1S/C25H27N5OS/c1-16-8-3-6-12-21(16)30-24(18-9-7-13-26-14-18)28-29-25(30)32-15-22(31)23-17(2)27-20-11-5-4-10-19(20)23/h4-5,7,9-11,13-14,16,21,27H,3,6,8,12,15H2,1-2H3/t16-,21+/m1/s1
SMILES: CC(=O)[C@@H]1[C@H](C2([C@H]3N1C4=C(C=C3)C=C(C=C4)F)C(=O)C5=CC=CC=C5C2=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C28H19FN2O5/c1-15(32)25-24(16-6-10-19(11-7-16)31(35)36)28(26(33)20-4-2-3-5-21(20)27(28)34)23-13-8-17-14-18(29)9-12-22(17)30(23)25/h2-14,23-25H,1H3/t23-,24+,25+/m0/s1
SMILES: CCC1=CC2=C(C=C1)N=C(S2)NC(=O)CN3C(=O)[C@]4(CCCC[C@@H]4C)NC3=O
InChI: InChI=1S/C20H24N4O3S/c1-3-13-7-8-14-15(10-13)28-18(21-14)22-16(25)11-24-17(26)20(23-19(24)27)9-5-4-6-12(20)2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,23,27)(H,21,22,25)/t12-,20+/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OCC(=O)N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)[C@@H]4C=C([C@H]5[C@@H]([C@H]4O)OC6=C5C=C(C=C6OC)CO)C(=O)NCCO)C(C)C
InChI: InChI=1S/C39H58N2O8/c1-21(2)26-10-7-22(3)13-31(26)48-20-33(44)41(18-24-8-9-25-16-29(24)39(25,4)5)30-17-28(38(46)40-11-12-42)34-27-14-23(19-43)15-32(47-6)36(27)49-37(34)35(30)45/h14-15,17,21-22,24-26,29-31,34-35,37,42-43,45H,7-13,16,18-20H2,1-6H3,(H,40,46)/t22-,24-,25-,26+,29-,30+,31-,34-,35-,37-/m0/s1
SMILES: CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)O[C@@H](C)C(=O)N4CC[C@]5(CCCC[C@@H]5[C@@H]4C6=CC=CC=C6)O
InChI: InChI=1S/C31H35NO5/c1-19-17-25(27-22-11-8-12-23(22)30(34)37-26(27)18-19)36-20(2)29(33)32-16-15-31(35)14-7-6-13-24(31)28(32)21-9-4-3-5-10-21/h3-5,9-10,17-18,20,24,28,35H,6-8,11-16H2,1-2H3/t20-,24+,28-,31-/m0/s1
SMILES: CC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)OC4C[C@@H]5[C@@H]6[C@@H](O6)[C@H](C4)[N+]5(C)C
InChI: InChI=1S/C24H26NO3/c1-24(17-10-6-4-8-15(17)16-9-5-7-11-18(16)24)23(26)27-14-12-19-21-22(28-21)20(13-14)25(19,2)3/h4-11,14,19-22H,12-13H2,1-3H3/q+1/t14?,19-,20+,21-,22+
SMILES: C[C@H]1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)OC
InChI: InChI=1S/C16H19NO3/c1-10-3-8-13-14(9-10)16(19)17(15(13)18)11-4-6-12(20-2)7-5-11/h4-7,10,13-14H,3,8-9H2,1-2H3/t10-,13+,14+/m0/s1
SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=C(C=C4)O)C5=CC=CC=C5
InChI: InChI=1S/C27H29NO3S/c29-22-11-14-25-24(19-22)31-26(27(32-25)21-7-3-1-4-8-21)20-9-12-23(13-10-20)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,26-27,29H,2,5-6,15-18H2/t26-,27+/m0/s1
SMILES: COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)C4=CC(=CC(=C4)OC)OC)O)O)O
InChI: InChI=1S/C28H37NO14/c1-37-14-4-6-15(7-5-14)40-28-24(35)23(34)25(19(12-31)42-28)43-27-22(33)20(21(32)18(11-30)41-27)29-26(36)13-8-16(38-2)10-17(9-13)39-3/h4-10,18-25,27-28,30-35H,11-12H2,1-3H3,(H,29,36)/t18-,19-,20+,21+,22-,23-,24-,25+,27-,28-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)/C(=C/C2=CC=CC=C2)/NC(=O)C
InChI: InChI=1S/C20H28N4O2S/c1-13-8-7-11-17(14(13)2)22-20(27)24-23-19(26)18(21-15(3)25)12-16-9-5-4-6-10-16/h4-6,9-10,12-14,17H,7-8,11H2,1-3H3,(H,21,25)(H,23,26)(H2,22,24,27)/b18-12-/t13-,14-,17-/m1/s1
SMILES: CC1=CC(=C(C=C1)NC(=O)[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/C20H27NO6/c1-10-7-8-12(11(2)9-10)21-17(22)15-13-14(25-19(3,4)24-13)16-18(23-15)27-20(5,6)26-16/h7-9,13-16,18H,1-6H3,(H,21,22)/t13-,14-,15+,16+,18-/m0/s1
SMILES: CC[C@H]1CN2[C@H]([C@@H](O1)C3=CC=CC=C3)O[C@@H]4C[C@@H](CC[C@H]4C2(C)C)C
InChI: InChI=1S/C22H33NO2/c1-5-17-14-23-21(20(24-17)16-9-7-6-8-10-16)25-19-13-15(2)11-12-18(19)22(23,3)4/h6-10,15,17-21H,5,11-14H2,1-4H3/t15-,17+,18-,19-,20+,21+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)[C@H](C)OC(=O)C)CN(C)CC=C
InChI: InChI=1S/C35H42N2O6/c1-6-18-37(5)21-32-23(2)33(29-12-10-26(22-38)11-13-29)43-35(42-32)30-16-14-28(15-17-30)31-9-7-8-27(19-31)20-36-34(40)24(3)41-25(4)39/h6-17,19,23-24,32-33,35,38H,1,18,20-22H2,2-5H3,(H,36,40)/t23-,24-,32+,33+,35+/m0/s1
SMILES: C(CCNCCCNC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)COC(=O)NCCCNCCCCNCCCN)O)O)CNCCCN
InChI: InChI=1S/C28H61N9O7/c29-9-5-15-31-11-1-3-13-33-17-7-19-35-27(41)37-23-25(39)24(38)22(44-26(23)40)21-43-28(42)36-20-8-18-34-14-4-2-12-32-16-6-10-30/h22-26,31-34,38-40H,1-21,29-30H2,(H,36,42)(H2,35,37,41)/t22-,23+,24-,25-,26?/m1/s1
SMILES: COC(C12[C@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC=C(C=C6)Br)OC
InChI: InChI=1S/C27H22BrNO4/c1-32-26(33-2)27-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)27)22-23(27)25(31)29(24(22)30)16-13-11-15(28)12-14-16/h3-14,21-23,26H,1-2H3/t21?,22-,23-,27?/m0/s1
SMILES: C[C@]12CCC3C([C@@]14C[C@H]4C[C@@H]2O)CCC5=CC(=O)C=C[C@]35C
InChI: InChI=1S/C20H26O2/c1-18-7-5-14(21)9-12(18)3-4-16-15(18)6-8-19(2)17(22)10-13-11-20(13,16)19/h5,7,9,13,15-17,22H,3-4,6,8,10-11H2,1-2H3/t13-,15?,16?,17+,18+,19-,20+/m1/s1
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC4=CC=CC=C4C=C3)CCC(=O)N5CC[C@@]6(CCCC[C@@H]6C5)O
InChI: InChI=1S/C33H35NO5/c1-22-28-12-11-27(38-21-23-9-10-24-6-2-3-7-25(24)18-23)19-30(28)39-32(36)29(22)13-14-31(35)34-17-16-33(37)15-5-4-8-26(33)20-34/h2-3,6-7,9-12,18-19,26,37H,4-5,8,13-17,20-21H2,1H3/t26-,33-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@](C([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C3=CC=CC=C3)NC(=O)[C@H]([C@H](C)Br)Br)O)O)OC(=O)C4=CC=CC=C4)C5(COC5)OC(=O)C)(C)[C@@H](C)O)O
InChI: InChI=1S/C42H51Br2NO13/c1-21-27(56-38(53)32(49)30(25-14-10-8-11-15-25)45-36(51)29(44)22(2)43)18-42(54)35(57-37(52)26-16-12-9-13-17-26)33(41(19-55-20-41)58-24(4)47)40(7,23(3)46)34(50)31(48)28(21)39(42,5)6/h8-17,22-23,27,29-33,35,46,48-49,54H,18-20H2,1-7H3,(H,45,51)/t22-,23+,27-,29-,30-,31+,32+,33?,35-,40+,42+/m0/s1
SMILES: CC(C)[C@@](CCCC(C)[C@H]1CCC\2[C@@]1(CCC/C2=C/C=C3C[C@@H](C[C@@H](C3)O)O)C)(CO)C4=COC=N4
InChI: InChI=1S/C31H49NO4/c1-21(2)31(19-33,29-18-36-20-32-29)14-5-7-22(3)27-11-12-28-24(8-6-13-30(27,28)4)10-9-23-15-25(34)17-26(35)16-23/h9-10,18,20-22,25-28,33-35H,5-8,11-17,19H2,1-4H3/b23-9?,24-10-/t22?,25-,26+,27-,28?,30-,31-/m1/s1
SMILES: CCCCCCNC(=O)CC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CCC(=O)NCCCCCC)O)O)O)O)O)O
InChI: InChI=1S/C28H52N2O11/c1-3-5-7-9-15-29-19(31)13-11-17-21(33)23(35)25(37)27(39-17)41-28-26(38)24(36)22(34)18(40-28)12-14-20(32)30-16-10-8-6-4-2/h17-18,21-28,33-38H,3-16H2,1-2H3,(H,29,31)(H,30,32)/t17-,18-,21-,22-,23-,24+,25-,26-,27-,28?/m1/s1
SMILES: CC(=O)O[C@@H]1CCCC[C@]1(CCCOCC2=CC=CC=C2)CNC(=O)OC(C)(C)C
InChI: InChI=1S/C24H37NO5/c1-19(26)29-21-13-8-9-14-24(21,18-25-22(27)30-23(2,3)4)15-10-16-28-17-20-11-6-5-7-12-20/h5-7,11-12,21H,8-10,13-18H2,1-4H3,(H,25,27)/t21-,24+/m1/s1
SMILES: C1=CC=C(C=C1)CN2C3=C([C@@H]4[C@@H]([C@@H](S3)C5=CC=CC=C5)C(=O)OC6=C4C=C(C=C6)Br)SC2=O
InChI: InChI=1S/C26H18BrNO3S2/c27-17-11-12-19-18(13-17)20-21(25(29)31-19)22(16-9-5-2-6-10-16)32-24-23(20)33-26(30)28(24)14-15-7-3-1-4-8-15/h1-13,20-22H,14H2/t20-,21-,22-/m0/s1
SMILES: CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O
InChI: InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h18,20,23-24,26,33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24?,26+,29-,30-,31-/m1/s1
SMILES: B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC4=CC=CC(=C4)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI: InChI=1S/C44H67BN6O11/c1-23(2)36(49-39(57)29(15-17-34(52)53)47-38(56)28(46)22-35(54)55)41(59)50-37(24(3)4)42(60)51-18-10-13-30(51)40(58)48-33(16-14-26-12-9-11-25(5)19-26)45-61-32-21-27-20-31(43(27,6)7)44(32,8)62-45/h9,11-12,19,23-24,27-33,36-37H,10,13-18,20-22,46H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t27-,28-,29-,30-,31+,32+,33-,36-,37-,44-/m0/s1
SMILES: CCOC1=CC=CC=C1NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C21H26N2O6/c1-2-28-17-10-6-5-9-16(17)22-18(24)13-29-19(25)11-12-23-20(26)14-7-3-4-8-15(14)21(23)27/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,24)/t14-,15+
SMILES: C1C[C@H]2[C@H](C1)[C@H]3C[C@@H]2C[C@@H]3[NH2+]CC4=CC(=CC=C4)Cl
InChI: InChI=1S/C17H22ClN/c18-13-4-1-3-11(7-13)10-19-17-9-12-8-16(17)15-6-2-5-14(12)15/h1,3-4,7,12,14-17,19H,2,5-6,8-10H2/p+1/t12-,14-,15+,16-,17+/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N)N)O)N)O
InChI: InChI=1S/C18H37N5O8/c1-5-12(25)11(23)13(26)18(28-5)31-16-7(21)2-6(20)15(14(16)27)30-17-8(22)3-9(24)10(4-19)29-17/h5-18,24-27H,2-4,19-23H2,1H3/t5-,6+,7-,8-,9+,10-,11+,12-,13-,14+,15-,16?,17-,18-/m1/s1
SMILES: COC1=CC(=CC(=C1)CN2[C@@H]3C[C@H]([C@H]([C@H]([C@@]3(C[C@H]2C(=O)OC)O)O)O)O)OC
InChI: InChI=1S/C19H27NO8/c1-26-11-4-10(5-12(6-11)27-2)9-20-13(18(24)28-3)8-19(25)15(20)7-14(21)16(22)17(19)23/h4-6,13-17,21-23,25H,7-9H2,1-3H3/t13-,14+,15+,16+,17+,19-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@H]([C@H](O4)CO)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C31H25N5O7/c37-16-22-24(42-30(39)20-12-6-2-7-13-20)25(43-31(40)21-14-8-3-9-15-21)29(41-22)36-18-34-23-26(32-17-33-27(23)36)35-28(38)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,29,37H,16H2,(H,32,33,35,38)/t22-,24+,25-,29-/m1/s1
SMILES: C[C@@H]1[C@@H](C(=O)N1C(C)C)[C@H](C2=CC=CC=C2)N(C3=CC=C(C=C3)OC)C(C)C
InChI: InChI=1S/C24H32N2O2/c1-16(2)25-18(5)22(24(25)27)23(19-10-8-7-9-11-19)26(17(3)4)20-12-14-21(28-6)15-13-20/h7-18,22-23H,1-6H3/t18-,22-,23+/m1/s1
SMILES: C/C/1=C\CC(/C=C/C[C@@]2([C@@H](CC1)CC3=C(O2)C=C(C=C3C)O)C)(C)C
InChI: InChI=1S/C23H32O2/c1-16-7-8-18-14-20-17(2)13-19(24)15-21(20)25-23(18,5)11-6-10-22(3,4)12-9-16/h6,9-10,13,15,18,24H,7-8,11-12,14H2,1-5H3/b10-6+,16-9+/t18-,23+/m0/s1
SMILES: CC1=CC(=C(C=C1)NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)F
InChI: InChI=1S/C18H25FN2O/c1-13-6-7-17(16(19)10-13)20-18(22)12-21-9-8-14-4-2-3-5-15(14)11-21/h6-7,10,14-15H,2-5,8-9,11-12H2,1H3,(H,20,22)/p+1/t14-,15+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@]3(CCC(C3)(CC=C)CC=C)[C@@H]4[C@H](O2)OC(O4)(C)C)C
InChI: InChI=1S/C22H34O5/c1-7-9-21(10-8-2)11-12-22(14-21)16(15-13-23-19(3,4)25-15)24-18-17(22)26-20(5,6)27-18/h7-8,15-18H,1-2,9-14H2,3-6H3/t15-,16-,17+,18-,22-/m1/s1
SMILES: CC1CCC([N+]1(CC2=CC=CC=C2)[O-])[C@H]3[C@H](OC(O3)(C)C)C=C
InChI: InChI=1S/C19H27NO3/c1-5-17-18(23-19(3,4)22-17)16-12-11-14(2)20(16,21)13-15-9-7-6-8-10-15/h5-10,14,16-18H,1,11-13H2,2-4H3/t14?,16?,17-,18+,20?/m1/s1
SMILES: CCC1=CC=C(C=C1)C2=NC(=CS2)C(=O)OCC(=O)N3CCC[C@H]4[C@H]3CCCC4
InChI: InChI=1S/C23H28N2O3S/c1-2-16-9-11-18(12-10-16)22-24-19(15-29-22)23(27)28-14-21(26)25-13-5-7-17-6-3-4-8-20(17)25/h9-12,15,17,20H,2-8,13-14H2,1H3/t17-,20+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CC2=CC=C(C=C2)C
InChI: InChI=1S/C19H26N2O4/c1-13-7-9-15(10-8-13)11-18(23)25-12-17(22)21-19(24)20-16-6-4-3-5-14(16)2/h7-10,14,16H,3-6,11-12H2,1-2H3,(H2,20,21,22,24)/t14-,16+/m1/s1
SMILES: C1CO[C@@H]2[C@@H]([C@]1(O[C@H]2N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C12H18N5O13P3/c13-9-6-10(15-4-14-9)17(5-16-6)11-7-8(18)12(28-11,1-2-26-7)3-27-32(22,23)30-33(24,25)29-31(19,20)21/h4-5,7-8,11,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t7-,8+,11-,12-/m1/s1