EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@H]4CC[NH+]3C[C@@H]4C=C)O
InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14+,19+,20+/m0/s1
SMILES: C1=CC=C(C=C1)C[C@H]2[C@@]34C=C[C@@H](O3)[C@H]([C@@H]4C(=O)N2CC5=CC=CC=C5)C(=O)O
InChI: InChI=1S/C23H21NO4/c25-21-20-19(22(26)27)17-11-12-23(20,28-17)18(13-15-7-3-1-4-8-15)24(21)14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2,(H,26,27)/t17-,18+,19-,20-,23-/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)OC)C
InChI: InChI=1S/C28H28N2O3S/c1-27(2)23(26(32)33-3)30-24(31)22(25(30)34-27)29-28(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18,22-23,25,29H,1-3H3/t22-,23+,25-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Br)O)Cl)CBr)Cl)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C29H18Br2Cl2F6N2O5/c30-10-40-24(45)26(32)9-18-15(21(27(26,33)25(40)46)17-8-13(31)1-4-19(17)42)2-3-16-20(18)23(44)41(22(16)43)14-6-11(28(34,35)36)5-12(7-14)29(37,38)39/h1-2,4-8,16,18,20-21,42H,3,9-10H2/t16-,18+,20-,21+,26+,27-/m0/s1
SMILES: CC1=CC[C@@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C(=O)O
InChI: InChI=1S/C23H22N2O3S/c1-13-3-9-17(23(27)28)18(11-13)21(26)24-16-7-5-15(6-8-16)22-25-19-10-4-14(2)12-20(19)29-22/h3-8,10,12,17-18H,9,11H2,1-2H3,(H,24,26)(H,27,28)/t17-,18-/m0/s1
SMILES: C[C@@]12CCC[C@@H]([C@@]13C(=O)[C@@H](C([C@@H]([C@@H](C2)O3)C#N)(C)C)CCC#N)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C26H42N2O3Si/c1-23(2,3)32(7,8)30-17-18-11-9-13-25(6)15-21-20(16-28)24(4,5)19(12-10-14-27)22(29)26(18,25)31-21/h18-21H,9-13,15,17H2,1-8H3/t18-,19+,20-,21-,25+,26-/m1/s1
SMILES: C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=COC=C5
InChI: InChI=1S/C27H30N2O2/c30-27(24-13-16-31-20-24)29-18-25(26(19-29)23-9-5-2-6-10-23)17-28-14-11-22(12-15-28)21-7-3-1-4-8-21/h1-10,13,16,20,22,25-26H,11-12,14-15,17-19H2/t25-,26+/m0/s1
SMILES: C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)NC3=CC4=C(C=C3)OCO4)C(=O)[O-]
InChI: InChI=1S/C15H15NO6/c17-14(12-9-3-4-10(22-9)13(12)15(18)19)16-7-1-2-8-11(5-7)21-6-20-8/h1-2,5,9-10,12-13H,3-4,6H2,(H,16,17)(H,18,19)/p-1/t9-,10+,12-,13+/m1/s1
SMILES: C1CCC2(CC1)O[C@@H]3C[C@@H](C(C([C@@H]3O2)O)O)NC(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C20H27NO6/c22-16-14(21-19(24)25-12-13-7-3-1-4-8-13)11-15-18(17(16)23)27-20(26-15)9-5-2-6-10-20/h1,3-4,7-8,14-18,22-23H,2,5-6,9-12H2,(H,21,24)/t14-,15+,16?,17?,18+/m0/s1
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(=O)O
InChI: InChI=1S/C23H43NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(26)24-16(22(30)31)15-32-23-21(29)20(28)19(27)17(14-25)33-23/h16-17,19-21,23,25,27-29H,2-15H2,1H3,(H,24,26)(H,30,31)/t16-,17+,19-,20-,21+,23+/m0/s1
SMILES: CCOC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOC(C)(C)C)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)OC7=CC=CC(=C7)C=O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C49H60N2O11/c1-6-23-59-49-44(51(47(55)56-7-2)29-32-17-19-42-43(25-32)58-31-57-42)28-40(50-62-48(3,4)5)38-26-34(14-8-10-21-52)37(16-9-11-22-53)45(46(38)49)39-27-36(18-20-41(39)61-49)60-35-15-12-13-33(24-35)30-54/h6,12-13,15,17-20,24-27,30,34,37,44-46,52-53H,1,7-11,14,16,21-23,28-29,31H2,2-5H3/t34-,37+,44-,45+,46+,49+/m0/s1
SMILES: CCCC1(CC1)S(=O)(=O)NC(=O)[C@@]2(C[C@@H]2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)OC5=C6C=CC(=CC6=NC=C5)Cl
InChI: InChI=1S/C38H50ClN5O8S/c1-6-15-37(16-17-37)53(49,50)43-34(47)38(21-23(38)7-2)42-32(45)29-20-26(51-30-14-18-40-28-19-24(39)12-13-27(28)30)22-44(29)33(46)31(36(3,4)5)41-35(48)52-25-10-8-9-11-25/h7,12-14,18-19,23,25-26,29,31H,2,6,8-11,15-17,20-22H2,1,3-5H3,(H,41,48)(H,42,45)(H,43,47)/t23-,26+,29-,31+,38-/m0/s1
SMILES: C1C=CC[C@@H]([C@H]1C(=O)NCC2=CC(=C(C=C2)Cl)Cl)C(=O)[O-]
InChI: InChI=1S/C15H15Cl2NO3/c16-12-6-5-9(7-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4,8H2,(H,18,19)(H,20,21)/p-1/t10-,11-/m0/s1
SMILES: CO[C@@H]1CC([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)(F)F
InChI: InChI=1S/C14H16F2O4/c1-17-11-7-14(15,16)12-10(19-11)8-18-13(20-12)9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10-,11+,12-,13-/m1/s1
SMILES: CC1=C(C(=O)[C@]2([C@H](C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@]2(C1=O)C)C5=CC=CC=C5)C6=C(C=C(C=C6)OC)O)C)C
InChI: InChI=1S/C31H31N3O6/c1-17-18(2)27(37)31(4)25(22-12-11-20(40-5)15-24(22)35)21-13-14-32-28(38)33(19-9-7-6-8-10-19)29(39)34(32)23(21)16-30(31,3)26(17)36/h6-13,15,23,25,35H,14,16H2,1-5H3/t23-,25-,30+,31-/m1/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)C3=CC=C(C=C3)Cl)COC(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H30ClNO/c1-30-24-16-17-27(30)26(25(18-24)20-12-14-23(29)15-13-20)19-31-28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-28H,16-19H2,1H3/t24-,25+,26+,27+/m0/s1
SMILES: CC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C13H12Cl2N2O3S2/c1-7(18)16-13-17(8-2-3-9(14)10(15)4-8)11-5-22(19,20)6-12(11)21-13/h2-4,11-12H,5-6H2,1H3/t11-,12+/m1/s1
SMILES: C[C@H]1[C@@H](OC(=O)[C@@H]1N(CC2=CC=CC=C2)CC3=CC=CC=C3)C
InChI: InChI=1S/C20H23NO2/c1-15-16(2)23-20(22)19(15)21(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3/t15-,16-,19+/m0/s1
SMILES: C\1C(NC(=C/C1=C/C=[N+]2C(CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O
InChI: InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p+1/t12?,14?,17-,18-,19+,20-,24-/m1/s1
SMILES: COC1=CC=CC(=C1)N2C(=O)[C@@H]3[C@@H](CCN3C(=O)C4CCCC4)NC2=O
InChI: InChI=1S/C19H23N3O4/c1-26-14-8-4-7-13(11-14)22-18(24)16-15(20-19(22)25)9-10-21(16)17(23)12-5-2-3-6-12/h4,7-8,11-12,15-16H,2-3,5-6,9-10H2,1H3,(H,20,25)/t15-,16+/m1/s1
SMILES: CCOC(=O)CNC(=O)NC1=CC=C(C=C1)[C@@H]2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CN4CC5(CC4CC(C5)(C)C)C
InChI: InChI=1S/C34H47N3O6/c1-6-41-29(39)17-35-32(40)36-26-13-11-25(12-14-26)31-42-28(18-37-21-34(5)16-27(37)15-33(3,4)20-34)22(2)30(43-31)24-9-7-23(19-38)8-10-24/h7-14,22,27-28,30-31,38H,6,15-21H2,1-5H3,(H2,35,36,40)/t22-,27?,28+,30+,31+,34?/m0/s1
SMILES: C[C@]12C[C@@H]([C@]3(C(C1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CCl)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI: InChI=1S/C24H30ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h7-9,15-17,19,28H,5-6,10-12H2,1-4H3/t15?,16?,17-,19+,21-,22-,23-,24+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(C4([C@@]3(CCC(C4)(CC(=O)O)O)C)Br)O
InChI: InChI=1S/C21H31BrO5/c1-18-6-5-14-12(13(18)3-4-15(18)23)9-16(24)21(22)11-20(27,10-17(25)26)8-7-19(14,21)2/h12-14,16,24,27H,3-11H2,1-2H3,(H,25,26)/t12-,13-,14-,16?,18-,19+,20?,21?/m0/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@@H]([C@@H]3C(=O)NC4=CC=C(C=C4)Br)C(=O)O
InChI: InChI=1S/C17H16BrNO3/c18-9-1-3-10(4-2-9)19-15(20)13-11-5-6-12(14(13)16(21)22)17(11)7-8-17/h1-6,11-14H,7-8H2,(H,19,20)(H,21,22)/t11-,12+,13-,14+/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)[C@H]2C5=COC=C5)C)O)(C)C)C
InChI: InChI=1S/C26H32O4/c1-23(2)18-13-21(29)26(5)17(24(18,3)10-7-20(23)28)6-9-25(4)19(26)12-16(27)22(25)15-8-11-30-14-15/h7-8,10-12,14,17-18,21-22,29H,6,9,13H2,1-5H3/t17-,18+,21-,22-,24-,25-,26-/m1/s1
SMILES: CC=C[C@H]1C=CC(=O)[C@H]([C@]12[C@@H](C(=C)OC2=O)O)O
InChI: InChI=1S/C13H14O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8,10-11,15-16H,2H2,1H3/t8-,10+,11+,13+/m0/s1
SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)C(=O)[C@@H](C4=CC=CC=C4)N)C
InChI: InChI=1S/C18H24N2O3S/c1-17(2)13-8-9-18(17)11-24(22,23)20(14(18)10-13)16(21)15(19)12-6-4-3-5-7-12/h3-7,13-15H,8-11,19H2,1-2H3/t13-,14-,15-,18-/m1/s1
SMILES: CCN(CC)C(=O)[C@@H]1[C@H](O1)[C@@H]([C@H]([C@@H]2[C@@H](CO[C@@H](O2)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C20H31NO10/c1-7-21(8-2)20(25)19-18(31-19)17(29-12(5)24)16(28-11(4)23)15-14(27-10(3)22)9-26-13(6)30-15/h13-19H,7-9H2,1-6H3/t13-,14+,15-,16-,17+,18+,19-/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)C1=CC(=C(C=C1)OC)F)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H20FNO6/c1-11(22-18(24)13-5-3-4-6-14(13)19(22)25)20(26)28-10-16(23)12-7-8-17(27-2)15(21)9-12/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3/t11-,13-,14-/m0/s1
SMILES: CC[C@@]1([C@]2([C@@]1([C@@]3([NH+]=C2N)OC[C@@H](O3)C)C#N)C#N)C4=CC=C(C=C4)OC
InChI: InChI=1S/C19H20N4O3/c1-4-16(13-5-7-14(24-3)8-6-13)17(10-20)15(22)23-19(18(16,17)11-21)25-9-12(2)26-19/h5-8,12H,4,9H2,1-3H3,(H2,22,23)/p+1/t12-,16-,17-,18+,19+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@@H]2C(=CC(=O)O2)[C@@H]3CCN(C3)[C@H](C)C4=CC=CC=C4)C(C)C
InChI: InChI=1S/C26H37NO3/c1-17(2)22-11-10-18(3)14-24(22)29-26-23(15-25(28)30-26)21-12-13-27(16-21)19(4)20-8-6-5-7-9-20/h5-9,15,17-19,21-22,24,26H,10-14,16H2,1-4H3/t18-,19-,21-,22+,24-,26+/m1/s1
SMILES: C1=CC=C2C3[C@@H]4[C@@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)CNC6=CC(=C(C=C6)Cl)Cl
InChI: InChI=1S/C25H18Cl2N2O2/c26-18-10-9-13(11-19(18)27)28-12-29-24(30)22-20-14-5-1-2-6-15(14)21(23(22)25(29)31)17-8-4-3-7-16(17)20/h1-11,20-23,28H,12H2/t20?,21?,22-,23-/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]4C(=O)C[C@@H](C(F)(F)F)O)C)O
InChI: InChI=1S/C23H35F3O3/c1-21-9-7-14(27)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)19(28)12-20(29)23(24,25)26/h13-18,20,27,29H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20-,21-,22+/m0/s1
SMILES: C[C@]12CC[C@@H](CC1=CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CSC5=NC6=CC=CC=C6S5)O)C)O
InChI: InChI=1S/C27H33NO2S2/c1-25-12-9-18(29)15-17(25)7-8-19-20(25)10-13-26(2)21(19)11-14-27(26,30)16-31-24-28-22-5-3-4-6-23(22)32-24/h3-8,18,20-21,29-30H,9-16H2,1-2H3/t18-,20-,21-,25-,26-,27+/m0/s1
SMILES: CCOC(=O)[C@H]1C[C@@H]1CN(C2CCCCC2)C(=O)CSC3=CC=NC=C3
InChI: InChI=1S/C20H28N2O3S/c1-2-25-20(24)18-12-15(18)13-22(16-6-4-3-5-7-16)19(23)14-26-17-8-10-21-11-9-17/h8-11,15-16,18H,2-7,12-14H2,1H3/t15-,18+/m1/s1
SMILES: CCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4CC(=O)[C@@H]([C@@H]3C2=O)C5=CC=CC=C45
InChI: InChI=1S/C22H19NO4/c1-2-27-13-9-7-12(8-10-13)23-21(25)19-16-11-17(24)18(20(19)22(23)26)15-6-4-3-5-14(15)16/h3-10,16,18-20H,2,11H2,1H3/t16-,18-,19-,20-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@H]([C@@H]([C@@](CC1=O)(C)O)C(=O)OCC)C2=CC=C(C=C2)SC
InChI: InChI=1S/C20H26O6S/c1-5-25-18(22)16-14(21)11-20(3,24)17(19(23)26-6-2)15(16)12-7-9-13(27-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16-,17+,20-/m0/s1
SMILES: C1C[C@@H]2[C@@H](N(N=C2/C(=C/C3=CC=CC=C3)/C1)C(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H24N2O/c30-27(22-15-8-3-9-16-22)29-26(21-13-6-2-7-14-21)24-18-10-17-23(25(24)28-29)19-20-11-4-1-5-12-20/h1-9,11-16,19,24,26H,10,17-18H2/b23-19+/t24-,26-/m0/s1
SMILES: C1=C(C=[NH+]C=C1C(=O)N)[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=C(N=CN=C54)N)O)O)O)O
InChI: InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1
SMILES: C1COC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O[C@@H]5C[C@@H]([C@@H]([C@@H]([C@@H]5O)O)O)CO
InChI: InChI=1S/C24H24O9/c25-10-13-8-20(23(28)24(29)21(13)26)33-14-2-3-15-18(9-14)32-11-16(22(15)27)12-1-4-17-19(7-12)31-6-5-30-17/h1-4,7,9,11,13,20-21,23-26,28-29H,5-6,8,10H2/t13-,20-,21+,23-,24+/m1/s1
SMILES: C[C@@H]([C@H](C(=O)NCCO)NC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC=CC(=C3)C=CC(=O)O[C@H]4C(=O)OCC4(C)C)OC5(O2)CC6=CC=CC=C6C5)O
InChI: InChI=1S/C38H42N2O12/c1-21(42)30(34(45)39-13-14-41)40-33(44)26-16-27(31-28(17-26)51-38(52-31)18-24-8-4-5-9-25(24)19-38)49-35(46)23-10-6-7-22(15-23)11-12-29(43)50-32-36(47)48-20-37(32,2)3/h4-12,15,17,21,27-28,30-32,41-42H,13-14,16,18-20H2,1-3H3,(H,39,45)(H,40,44)/t21-,27+,28+,30+,31-,32-/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)C4=C(C(=C(C(=C4F)F)F)F)F)CN5CCC(CC5)(C6=CC=C(C=C6)Cl)O
InChI: InChI=1S/C37H34ClF5N2O5/c1-20-27(18-45-16-14-37(48,15-17-45)24-8-10-25(38)11-9-24)49-36(50-34(20)22-4-2-21(19-46)3-5-22)23-6-12-26(13-7-23)44-35(47)28-29(39)31(41)33(43)32(42)30(28)40/h2-13,20,27,34,36,46,48H,14-19H2,1H3,(H,44,47)/t20-,27+,34+,36+/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H]2C[C@@H]([C@@H](O2)OC1=O)OCC3=CC=CC=C3
InChI: InChI=1S/C15H16O6/c1-9(16)19-13-11-7-12(15(20-11)21-14(13)17)18-8-10-5-3-2-4-6-10/h2-6,11-13,15H,7-8H2,1H3/t11-,12-,13-,15-/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)N1CCNC1=O)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C16H19N3O6/c1-9(15(23)25-8-12(20)18-7-6-17-16(18)24)19-13(21)10-4-2-3-5-11(10)14(19)22/h2-3,9-11H,4-8H2,1H3,(H,17,24)/t9-,10-,11-/m0/s1
SMILES: C[C@H]1[C@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@@H]1O)O
InChI: InChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,20,23-26,29-31H,2,7-10,13-17H2,1,3-6H3/b21-11+,22-12-/t18-,20+,23-,24+,25+,26+,28-/m1/s1
SMILES: C1CC2C(O2)CC1C=CC3=CC=C(C=C3)CN4[C@H]5C(=O)O[C@@H]6C[C@]5([C@H](O4)[C@@H]7[C@H]6OC8(O7)CC9=CC=CC=C9C8)C(=O)NCC1=CC(=CC=C1)C(=O)NCCO
InChI: InChI=1S/C43H45N3O9/c47-17-16-44-39(48)29-7-3-4-28(18-29)23-45-41(50)43-22-34-35-36(54-42(53-35)20-30-5-1-2-6-31(30)21-42)38(43)55-46(37(43)40(49)52-34)24-27-12-9-25(10-13-27)8-11-26-14-15-32-33(19-26)51-32/h1-13,18,26,32-38,47H,14-17,19-24H2,(H,44,48)(H,45,50)/t26?,32?,33?,34-,35+,36+,37+,38-,43+/m1/s1
SMILES: C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)OC(=N2)NC3=CC=CC=C3
InChI: InChI=1S/C14H18N2O3/c1-8-7-10-13(12(18)11(8)17)19-14(16-10)15-9-5-3-2-4-6-9/h2-6,8,10-13,17-18H,7H2,1H3,(H,15,16)/t8-,10-,11-,12-,13-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)[C@H](C)OC(=O)C)CSC4=CC=C(C=C4)NC(=O)C
InChI: InChI=1S/C32H36N2O7S/c1-19-29(18-42-28-14-12-26(13-15-28)33-21(3)36)40-32(41-30(19)24-10-8-23(17-35)9-11-24)25-6-5-7-27(16-25)34-31(38)20(2)39-22(4)37/h5-16,19-20,29-30,32,35H,17-18H2,1-4H3,(H,33,36)(H,34,38)/t19-,20-,29+,30+,32+/m0/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=CC(=NC(=C3)Cl)Cl)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)CCl
InChI: InChI=1S/C28H22Cl3N3O4S2/c29-13-18-14-40-27-23(33-22(35)15-39-19-11-20(30)32-21(31)12-19)26(36)34(27)24(18)28(37)38-25(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,23,25,27H,13-15H2,(H,33,35)/t23-,27-/m1/s1
SMILES: CCN(CC)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)C4C=CC3[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC=C(C=C6)N(CC)CC
InChI: InChI=1S/C32H36N4O4/c1-5-33(6-2)19-9-13-21(14-10-19)35-29(37)25-23-17-18-24(26(25)30(35)38)28-27(23)31(39)36(32(28)40)22-15-11-20(12-16-22)34(7-3)8-4/h9-18,23-28H,5-8H2,1-4H3/t23?,24?,25-,26+,27-,28+
SMILES: C1CC[C@@H]([C@@H](C1)NC(=S)NC2=CC=CC3=CC=CC=C32)NC(=S)NC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C28H28N4S2/c33-27(29-23-17-7-11-19-9-1-3-13-21(19)23)31-25-15-5-6-16-26(25)32-28(34)30-24-18-8-12-20-10-2-4-14-22(20)24/h1-4,7-14,17-18,25-26H,5-6,15-16H2,(H2,29,31,33)(H2,30,32,34)/t25-,26+
SMILES: CC(C)([C@H]1[C@@H](C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O)O
InChI: InChI=1S/C15H14O5/c1-15(2,19)14-12(18)9-10(16)7-5-3-4-6-8(7)11(17)13(9)20-14/h3-6,12,14,18-19H,1-2H3/t12-,14-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC=CC=C3Cl
InChI: InChI=1S/C18H20ClN3O4/c1-11-6-2-5-9-14(11)22-17(25)16(24)21(18(22)26)10-15(23)20-13-8-4-3-7-12(13)19/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H,20,23)/t11-,14+/m1/s1
SMILES: CC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=C(C=C5)[N+](=O)[O-])C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)SCCC7=NC=CN=C7)OCC=C)C
InChI: InChI=1S/C48H56N4O8S/c1-4-24-57-48-45(61-25-19-36-30-49-20-21-50-36)29-43(51-58-31-34-12-14-37(15-13-34)52(55)56)41-27-35(9-5-7-22-53)40(10-6-8-23-54)46(47(41)48)42-28-39(17-18-44(42)60-48)59-38-16-11-32(2)33(3)26-38/h4,11-18,20-21,26-28,30,35,40,45-47,53-54H,1,5-10,19,22-25,29,31H2,2-3H3/t35-,40+,45-,46+,47+,48+/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)NN=C3C(=O)C4=NC=CN=C4
InChI: InChI=1S/C17H13N5O3/c1-9-2-4-10(5-3-9)22-16(24)12-13(20-21-14(12)17(22)25)15(23)11-8-18-6-7-19-11/h2-8,12,14,21H,1H3/t12-,14+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O
InChI: InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13+,14-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]2CC[C@]4([C@@H]3CC[C@]4(C=C)O)C
InChI: InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,13,16-18,23H,1,5-12H2,2-3H3/t16-,17-,18-,19+,20+,21+/m1/s1
SMILES: CO/N=C(\C1=C(SC(=N1)N)Cl)/C(=O)N[C@@H]2[C@H]3N(C2=O)C(=C(CS3)C[N+]4=CN5C=CC=CC5=C4)C(=O)[O-]
InChI: InChI=1S/C21H18ClN7O5S2/c1-34-26-13(12-16(22)36-21(23)25-12)17(30)24-14-18(31)29-15(20(32)33)10(8-35-19(14)29)6-27-7-11-4-2-3-5-28(11)9-27/h2-5,7,9,14,19H,6,8H2,1H3,(H3-,23,24,25,30,32,33)/b26-13+/t14-,19-/m0/s1
SMILES: CCOC(=O)[C@H]1C[C@@H]1CN(CC2=NN(C(=C2)C)C)C(=O)C3(CC3)C4=CC=CC=C4
InChI: InChI=1S/C23H29N3O3/c1-4-29-21(27)20-13-17(20)14-26(15-19-12-16(2)25(3)24-19)22(28)23(10-11-23)18-8-6-5-7-9-18/h5-9,12,17,20H,4,10-11,13-15H2,1-3H3/t17-,20+/m1/s1
SMILES: CCC1=N[C@H]([C@H](N1)C2=C(C=C(C=C2)O)Cl)C3=C(C=C(C=C3)O)Cl
InChI: InChI=1S/C17H16Cl2N2O2/c1-2-15-20-16(11-5-3-9(22)7-13(11)18)17(21-15)12-6-4-10(23)8-14(12)19/h3-8,16-17,22-23H,2H2,1H3,(H,20,21)/t16-,17+
SMILES: C/C(=C\C1=CC(=C(C=C1F)OC[C@@H](C2CC2)F)F)/C(=O)N[C@@H]3[C@@H]([C@H]([C@@H]4[C@H]([C@@H]3O)OCO4)O)O
InChI: InChI=1S/C22H26F3NO7/c1-9(22(30)26-16-17(27)19(29)21-20(18(16)28)32-8-33-21)4-11-5-13(24)15(6-12(11)23)31-7-14(25)10-2-3-10/h4-6,10,14,16-21,27-29H,2-3,7-8H2,1H3,(H,26,30)/b9-4+/t14-,16+,17-,18+,19+,20-,21+/m0/s1
SMILES: CN(CC1=CC=C(C=C1)N2CCCCC2)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C22H29N3O2/c1-23(16-25-21(26)19-7-3-4-8-20(19)22(25)27)15-17-9-11-18(12-10-17)24-13-5-2-6-14-24/h3-4,9-12,19-20H,2,5-8,13-16H2,1H3/t19-,20+
SMILES: CC(C)(C)OC(=O)N[C@@]1(C[C@H]1C=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C18H22N2O6/c1-5-13-10-18(13,19-16(22)26-17(2,3)4)15(21)25-11-12-6-8-14(9-7-12)20(23)24/h5-9,13H,1,10-11H2,2-4H3,(H,19,22)/t13-,18-/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]3[C@H](C2=O)C4=C(C=CC(=C4)[N+](=O)[O-])O[C@@H]3C5=CC=CC=C5
InChI: InChI=1S/C23H18N2O5/c1-29-17-10-7-15(8-11-17)24-21-20(23(24)26)18-13-16(25(27)28)9-12-19(18)30-22(21)14-5-3-2-4-6-14/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1
SMILES: COC[C@H]1[C@@H](OC(=O)[C@H](CCCC=CC[C@@H](C(=O)N1)CC(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)CO)CC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C45H52N2O7/c1-52-32-41-43(36-19-13-6-14-20-36)54-45(51)38(27-33-15-7-4-8-16-33)22-12-3-2-11-21-37(44(50)47-41)29-42(49)46-39(30-48)28-34-23-25-40(26-24-34)53-31-35-17-9-5-10-18-35/h2,4-11,13-20,23-26,37-39,41,43,48H,3,12,21-22,27-32H2,1H3,(H,46,49)(H,47,50)/t37-,38-,39+,41+,43+/m1/s1
SMILES: C[C@]12CCC3[C@H](C1CC[C@@H]2O)CCC4[C@@]3(CC5=C(N4)N(N=C5)C6=CC=C(C=C6)F)C
InChI: InChI=1S/C25H32FN3O/c1-24-12-11-20-18(19(24)8-10-22(24)30)7-9-21-25(20,2)13-15-14-27-29(23(15)28-21)17-5-3-16(26)4-6-17/h3-6,14,18-22,28,30H,7-13H2,1-2H3/t18-,19?,20?,21?,22-,24-,25+/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)[C@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C19H26N2O2/c1-23-17-6-4-15(5-7-17)19(22)21-10-8-20(9-11-21)18-13-14-2-3-16(18)12-14/h4-7,14,16,18H,2-3,8-13H2,1H3/p+1/t14-,16+,18-/m0/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,24-26H,11-17H2,1-6H3/b8-7+/t19-,20+,24+,25-,26-,27-,28+/m0/s1
SMILES: C[C@@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCC[C@@H](/C=C/C(=O)O3)O)\C)C=C1C)CC(C)C
InChI: InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)29-24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18-,19-,20-,22-,24+/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OCCCC2=CN(N=N2)CCOCCN3C=C(N=N3)CCCO[C@@H]4[C@H](C[C@H]([C@@H]([C@H]4O)O)N)N)O)O)N
InChI: InChI=1S/C26H48N10O7/c27-17-11-19(29)25(23(39)21(17)37)42-7-1-3-15-13-35(33-31-15)5-9-41-10-6-36-14-16(32-34-36)4-2-8-43-26-20(30)12-18(28)22(38)24(26)40/h13-14,17-26,37-40H,1-12,27-30H2/t17-,18-,19+,20+,21+,22+,23-,24-,25-,26-/m1/s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)[C@@H]2[C@@H](C2(C)C)C=C(Cl)Cl
InChI: InChI=1S/C18H21Cl2NO4S/c1-6-25-17(24)12-8(2)14(9(3)22)26-16(12)21-15(23)13-10(7-11(19)20)18(13,4)5/h7,10,13H,6H2,1-5H3,(H,21,23)/t10-,13-/m0/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@H](O[C@H]3[C@@H]2OC(O3)(C)C)C(=O)N4CCCC[C@H]4C5=CN=CC=C5)C
InChI: InChI=1S/C22H30N2O6/c1-21(2)27-15-16(28-21)18-20(30-22(3,4)29-18)26-17(15)19(25)24-11-6-5-9-14(24)13-8-7-10-23-12-13/h7-8,10,12,14-18,20H,5-6,9,11H2,1-4H3/t14-,15+,16-,17-,18+,20+/m0/s1
SMILES: CSCC(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)NCC=C
InChI: InChI=1S/C23H30N6O4S/c1-3-9-25-23(33)28-17-8-10-29(19(30)13-34-2)20(17)22(32)27-18(21(24)31)11-14-12-26-16-7-5-4-6-15(14)16/h3-7,12,17-18,20,26H,1,8-11,13H2,2H3,(H2,24,31)(H,27,32)(H2,25,28,33)/t17-,18+,20-/m0/s1
SMILES: CCOC(=O)[C@]1(C[C@@H]1SCC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H21NO3S/c1-2-24-19(23)20(21-18(22)16-11-7-4-8-12-16)13-17(20)25-14-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,21,22)/t17-,20+/m0/s1
SMILES: CC12COC(OC1)(OC2)[C@H]([C@H]3C[C@@H]3CN(/C(=N/C(=O)OCC4=CC=CC=C4)/NC(=O)OCC5=CC=CC=C5)C(=O)OCC6=CC=CC=C6)NC(=O)OCC7=CC=CC=C7
InChI: InChI=1S/C44H46N4O11/c1-43-28-57-44(58-29-43,59-30-43)37(45-39(49)53-24-31-14-6-2-7-15-31)36-22-35(36)23-48(42(52)56-27-34-20-12-5-13-21-34)38(46-40(50)54-25-32-16-8-3-9-17-32)47-41(51)55-26-33-18-10-4-11-19-33/h2-21,35-37H,22-30H2,1H3,(H,45,49)(H,46,47,50,51)/t35-,36+,37+,43?,44?/m1/s1
SMILES: C[C@@H](CCC[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)[C@@](C5=CC=CC=C5)(C(F)(F)F)OC)C)O)O)C)O)COC(=O)[C@@](C6=CC=CC=C6)(C(F)(F)F)OC
InChI: InChI=1S/C47H62F6O9/c1-28(27-61-39(56)44(59-5,46(48,49)50)30-16-9-7-10-17-30)14-13-15-29(2)35-25-36(54)38-33-24-37(55)43(58)26-32(20-23-42(43,4)34(33)21-22-41(35,38)3)62-40(57)45(60-6,47(51,52)53)31-18-11-8-12-19-31/h7-12,16-19,28-29,32-38,54-55,58H,13-15,20-27H2,1-6H3/t28-,29+,32-,33+,34-,35+,36-,37+,38+,41+,42+,43-,44-,45-/m0/s1
SMILES: CCCCCC[C@@H](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/c1-5-6-7-8-9-19(2)23-12-13-24-22-11-10-20-18-21(28)14-16-26(20,3)25(22)15-17-27(23,24)4/h10,19,21-25,28H,5-9,11-18H2,1-4H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES: CC(C)(C)OC(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4
InChI: InChI=1S/C27H31N3O5/c1-27(2,3)35-26(33)30-16-14-22-23(30)25(32)29-21(17-19-7-5-4-6-8-19)24(31)28-15-13-18-9-11-20(34-22)12-10-18/h4-13,15,21-23H,14,16-17H2,1-3H3,(H,28,31)(H,29,32)/b15-13-/t21-,22-,23-/m0/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C27H28N2O3/c1-3-18-17-29-14-12-20(18)15-25(29)26(32-27(30)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(31-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3/p+1/t18-,20-,25-,26+/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC(=C(C=C6)C)C)OCC=C)CCCCO)CCCCO)C(=O)CC7=CC(=CC=C7)OC
InChI: InChI=1S/C54H66N2O8/c1-6-26-56(51(59)32-40-18-15-20-42(31-40)60-5)50-35-48(55-62-36-39-16-9-8-10-17-39)46-33-41(19-11-13-27-57)45(21-12-14-28-58)52-47-34-44(63-43-23-22-37(3)38(4)30-43)24-25-49(47)64-54(50,53(46)52)61-29-7-2/h7-10,15-18,20,22-25,30-31,33-34,41,45,50,52-53,57-58H,2,6,11-14,19,21,26-29,32,35-36H2,1,3-5H3/t41-,45+,50-,52+,53+,54+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC3=C(C=C2)C4(C5=C(O3)C=C(C=C5)O)C6=CC=CC=C6C(=O)O4)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C34H31NO13/c1-16(36)35-29-31(44-19(4)39)30(43-18(3)38)28(15-42-17(2)37)47-33(29)45-21-10-12-25-27(14-21)46-26-13-20(40)9-11-24(26)34(25)23-8-6-5-7-22(23)32(41)48-34/h5-14,28-31,33,40H,15H2,1-4H3,(H,35,36)/t28-,29-,30-,31-,33-,34?/m1/s1
SMILES: CC(=O)O[C@H]1C[C@@H]2C[C@@H](C[C@H]1N2C)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C17H21NO4/c1-11(19)21-16-9-13-8-14(10-15(16)18(13)2)22-17(20)12-6-4-3-5-7-12/h3-7,13-16H,8-10H2,1-2H3/t13-,14-,15+,16-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=C(C=C4)OCC5=CC=CC=C5)O)Cl)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)CCCCCC(=O)O
InChI: InChI=1S/C39H31Cl2F5N2O8/c40-38-16-23-20(12-13-22-26(23)35(53)47(34(22)52)14-6-2-5-9-25(50)51)27(21-11-10-19(15-24(21)49)56-17-18-7-3-1-4-8-18)39(38,41)37(55)48(36(38)54)33-31(45)29(43)28(42)30(44)32(33)46/h1,3-4,7-8,10-12,15,22-23,26-27,49H,2,5-6,9,13-14,16-17H2,(H,50,51)/t22-,23+,26-,27+,38+,39-/m0/s1