EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCC(=O)OC1=CC2=C(C=C1)C3=C(CC2)C45C[C@H]4C[C@H]([C@]5(CC3)C)O
InChI: InChI=1S/C24H30O3/c1-3-4-5-22(26)27-17-7-8-18-15(12-17)6-9-20-19(18)10-11-23(2)21(25)13-16-14-24(16,20)23/h7-8,12,16,21,25H,3-6,9-11,13-14H2,1-2H3/t16-,21-,23-,24?/m1/s1
SMILES: CCCN(C[C@H](COCC1=CC=CC=C1)O)C[C@@]2(CC[C@@H]3[C@@]2(CCC=C(CC[C@@H](CC4=CC(=C3C=C4)C(=O)CC5=C(C=CC=C5Cl)F)O)C)C)O
InChI: InChI=1S/C43H55ClFNO5/c1-4-22-46(26-34(48)28-51-27-31-11-6-5-7-12-31)29-43(50)21-19-38-35-18-16-32(23-33(47)17-15-30(2)10-9-20-42(38,43)3)24-36(35)41(49)25-37-39(44)13-8-14-40(37)45/h5-8,10-14,16,18,24,33-34,38,47-48,50H,4,9,15,17,19-23,25-29H2,1-3H3/t33-,34+,38-,42-,43+/m0/s1
SMILES: C[C@@]12CC[C@H](C[C@H]1C[C@@H](C3=C2OC(OC3=O)(C)C)C[C@@H](CC=C)O)OC
InChI: InChI=1S/C21H32O5/c1-6-7-15(22)11-13-10-14-12-16(24-5)8-9-21(14,4)18-17(13)19(23)26-20(2,3)25-18/h6,13-16,22H,1,7-12H2,2-5H3/t13-,14-,15-,16-,21-/m1/s1
SMILES: CN1CCN(CC1)CCCN([C@@H]2CC[C@@]3(C[C@@H]3C2)C4=CC=CC(=C4)CO)C5=NC6=CC(=C(C=C6N5)F)F
InChI: InChI=1S/C29H37F2N5O/c1-34-10-12-35(13-11-34)8-3-9-36(28-32-26-16-24(30)25(31)17-27(26)33-28)23-6-7-29(18-22(29)15-23)21-5-2-4-20(14-21)19-37/h2,4-5,14,16-17,22-23,37H,3,6-13,15,18-19H2,1H3,(H,32,33)/t22-,23+,29+/m0/s1
SMILES: CN([C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCCSC6=CC=CC=C6)OCC=C)CCCCO)CCCCO)C(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C52H58N4O11S/c1-3-29-65-52-48(54(2)49(59)26-19-36-15-20-39(21-16-36)55(60)61)34-46(53-66-35-37-17-22-40(23-18-37)56(62)63)44-32-38(11-7-9-27-57)43(14-8-10-28-58)50(51(44)52)45-33-41(24-25-47(45)67-52)64-30-31-68-42-12-5-4-6-13-42/h3-6,12-13,15-26,32-33,38,43,48,50-51,57-58H,1,7-11,14,27-31,34-35H2,2H3/t38-,43+,48-,50+,51+,52+/m0/s1
SMILES: CC(C)COC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C29H25NO4/c1-16(2)15-34-29(33)17-11-13-18(14-12-17)30-27(31)25-23-19-7-3-4-8-20(19)24(26(25)28(30)32)22-10-6-5-9-21(22)23/h3-14,16,23-26H,15H2,1-2H3/t23?,24?,25-,26+
SMILES: C1=CC=C(C=C1)[C@H]2[C@@](C3=CC=CC=C3O2)(C4=CC=CC=C4)O
InChI: InChI=1S/C20H16O2/c21-20(16-11-5-2-6-12-16)17-13-7-8-14-18(17)22-19(20)15-9-3-1-4-10-15/h1-14,19,21H/t19-,20-/m0/s1
SMILES: C[C@]12C[C@@H]([C@@H]3C4=C(CC[C@]3([C@@H]1CC[C@@H]2O)C=C)C=C(C=C4)O)CCCCCCN(C)CCCCCCC(C(C(F)(F)F)(F)F)(F)F
InChI: InChI=1S/C36H52F7NO2/c1-4-33-20-18-25-23-27(45)14-15-28(25)31(33)26(24-32(2)29(33)16-17-30(32)46)13-9-5-7-11-21-44(3)22-12-8-6-10-19-34(37,38)35(39,40)36(41,42)43/h4,14-15,23,26,29-31,45-46H,1,5-13,16-22,24H2,2-3H3/t26-,29+,30-,31+,32-,33-/m0/s1
SMILES: COC(=O)N(CC1=CC=C(C=C1)F)[C@H]2CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C43H51FN2O8/c1-3-23-52-43-39(46(42(50)51-2)27-29-15-17-32(44)18-16-29)26-37(45-53-28-30-11-5-4-6-12-30)35-24-31(13-7-9-21-47)34(14-8-10-22-48)40(41(35)43)36-25-33(49)19-20-38(36)54-43/h3-6,11-12,15-20,24-25,31,34,39-41,47-49H,1,7-10,13-14,21-23,26-28H2,2H3/t31-,34+,39-,40+,41+,43+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)COS(=O)(=O)C(F)(F)F)C
InChI: InChI=1S/C10H15F3O7S/c1-9(2)19-6-5(18-8(16-3)7(6)20-9)4-17-21(14,15)10(11,12)13/h5-8H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1
SMILES: COC(=O)C1=CC(=CC=C1)NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C18H20N2O5/c1-25-18(24)11-5-4-6-12(9-11)19-15(21)10-20-16(22)13-7-2-3-8-14(13)17(20)23/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,19,21)/t13-,14-/m1/s1
SMILES: C[C@]12CCCC(=C)[C@@H]1C[C@@H]3[C@H](C2)OC(=O)[C@@H]3CNCC4=CN=CC=C4
InChI: InChI=1S/C21H28N2O2/c1-14-5-3-7-21(2)10-19-16(9-18(14)21)17(20(24)25-19)13-23-12-15-6-4-8-22-11-15/h4,6,8,11,16-19,23H,1,3,5,7,9-10,12-13H2,2H3/t16-,17+,18-,19-,21+/m0/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=CC(=C(C(=C5)Cl)O)OC)Cl)C6=CC=C(C=C6)F)Cl
InChI: InChI=1S/C28H22Cl3FN2O6/c1-33-23(36)16-8-7-15-17(20(16)24(33)37)11-27(30)25(38)34(14-5-3-13(32)4-6-14)26(39)28(27,31)21(15)12-9-18(29)22(35)19(10-12)40-2/h3-7,9-10,16-17,20-21,35H,8,11H2,1-2H3/t16-,17+,20-,21-,27+,28-/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3[C@@H](N3)C4CCCCC4
InChI: InChI=1S/C25H35NOSi/c1-25(2,3)28(21-15-9-5-10-16-21,22-17-11-6-12-18-22)27-19-23-24(26-23)20-13-7-4-8-14-20/h5-6,9-12,15-18,20,23-24,26H,4,7-8,13-14,19H2,1-3H3/t23-,24-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@@H](C)OC(=O)C2=C(C=C(C=C2)C)O
InChI: InChI=1S/C19H27NO4/c1-11-8-9-15(17(21)10-11)19(23)24-14(4)18(22)20-16-7-5-6-12(2)13(16)3/h8-10,12-14,16,21H,5-7H2,1-4H3,(H,20,22)/t12-,13-,14+,16+/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)N=[N+]=[N-])C)C
InChI: InChI=1S/C27H45N3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29-30-28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES: C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@@]2([C@@H]3[C@@]45[C@@H]1OC(=O)C[C@H]4[C@H]([C@H](C3(OC5)O)O)C)C)O)C
InChI: InChI=1S/C25H32O9/c1-6-10(2)21(30)34-17-16-11(3)7-14(26)19(29)23(16,5)22-24-9-32-25(22,31)18(28)12(4)13(24)8-15(27)33-20(17)24/h6-7,12-13,16-20,22,28-29,31H,8-9H2,1-5H3/b10-6+/t12-,13+,16-,17-,18-,19-,20-,22-,23-,24-,25?/m1/s1
SMILES: C1COCCN1C2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)CC6=C([C@H]5C7=C(C=CC8=CC=CC=C87)O)C(=O)C=C(C6=O)Br
InChI: InChI=1S/C36H29BrN2O6/c37-27-18-29(41)32-26(34(27)42)17-25-23(33(32)31-22-4-2-1-3-19(22)5-12-28(31)40)10-11-24-30(25)36(44)39(35(24)43)21-8-6-20(7-9-21)38-13-15-45-16-14-38/h1-10,12,18,24-25,30,33,40H,11,13-17H2/t24-,25+,30-,33+/m0/s1
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCO[C@@H]4[C@@H]5C([C@@H]6[C@H](C4OC(O5)O6)OCCOC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)O
InChI: InChI=1S/C49H46O8/c50-41-42-44(51-31-33-53-48(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)46-45(43(41)56-47(55-42)57-46)52-32-34-54-49(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,41-47,50H,31-34H2/t41?,42-,43+,44-,45-,46?,47?/m1/s1
SMILES: CC1=CC=CC=C1NC2=NC(=NC(=N2)N)C[NH+]3CC[C@@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C20H28N6/c1-14-6-2-5-9-17(14)22-20-24-18(23-19(21)25-20)13-26-11-10-15-7-3-4-8-16(15)12-26/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3,(H3,21,22,23,24,25)/p+1/t15-,16+/m0/s1
SMILES: CC1=CC(=C(C(=C1)Cl)NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C
InChI: InChI=1S/C21H23ClN2O5/c1-11-8-12(2)18(16(22)9-11)23-17(25)10-29-21(28)13(3)24-19(26)14-6-4-5-7-15(14)20(24)27/h4-5,8-9,13-15H,6-7,10H2,1-3H3,(H,23,25)/t13-,14-,15-/m0/s1
SMILES: CCC[C@@H]1C[C@H]([NH+](C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O
InChI: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/p+1/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
SMILES: CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@@]4([C@@H]([C@H]3CC2)CC[C@]4(C#C)OC(=O)C)C
InChI: InChI=1S/C24H28O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,7,9,14,20-22H,6,8,10-13H2,2-4H3/t20-,21+,22-,23-,24+/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)I
InChI: InChI=1S/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6+,8-/m1/s1
SMILES: C[C@@]12[C@H]3CC(C[C@H]3[C@@H]([C@]4(C1[C@@]([C@H]2O)([C@H](S4)C(=O)OC)O)CO)O)(C)C
InChI: InChI=1S/C18H28O6S/c1-15(2)5-8-9(6-15)16(3)13-17(7-19,10(8)20)25-11(12(21)24-4)18(13,23)14(16)22/h8-11,13-14,19-20,22-23H,5-7H2,1-4H3/t8-,9+,10+,11-,13?,14+,16-,17+,18-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C(=C6)Cl)O)OC)Cl)C7=CC=C(C=C7)F)Cl
InChI: InChI=1S/C35H28Cl3FN2O6/c1-3-17-4-8-20(9-5-17)40-30(43)23-13-12-22-24(27(23)31(40)44)16-34(37)32(45)41(21-10-6-19(39)7-11-21)33(46)35(34,38)28(22)18-14-25(36)29(42)26(15-18)47-2/h4-12,14-15,23-24,27-28,42H,3,13,16H2,1-2H3/t23-,24+,27-,28-,34+,35-/m0/s1
SMILES: CCC[NH+]1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=CC=C3F
InChI: InChI=1S/C21H20FN5/c1-2-8-27-9-7-14-16(10-23)20(26)21(12-24,13-25)19(17(14)11-27)15-5-3-4-6-18(15)22/h3-7,16-17,19,26H,2,8-9,11H2,1H3/p+1/t16?,17-,19+/m1/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=CC=CC(=C5O)C)Cl)C6=CC=C(C=C6)F)Cl
InChI: InChI=1S/C29H25Cl2FN2O5/c1-3-33-24(36)18-12-11-17-20(21(18)25(33)37)13-28(30)26(38)34(16-9-7-15(32)8-10-16)27(39)29(28,31)22(17)19-6-4-5-14(2)23(19)35/h4-11,18,20-22,35H,3,12-13H2,1-2H3/t18-,20+,21-,22+,28+,29-/m0/s1
SMILES: CC(=O)NCC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC3CCCCC3)OC(O2)(C)C
InChI: InChI=1S/C18H29N3O5/c1-11(22)19-9-14(23)21-10-13-16(26-18(2,3)25-13)15(21)17(24)20-12-7-5-4-6-8-12/h12-13,15-16H,4-10H2,1-3H3,(H,19,22)(H,20,24)/t13-,15-,16-/m0/s1
SMILES: CCOC(=O)CNC(=O)NCC1=CC(=CC=C1)C2=CC=C(C=C2)[C@@H]3O[C@@H]([C@@H]([C@@H](O3)C4=CC=C(C=C4)CO)C)CN5CCC[C@H]5CN6CCCC6
InChI: InChI=1S/C40H52N4O6/c1-3-48-37(46)24-42-40(47)41-23-30-8-6-9-34(22-30)31-15-17-33(18-16-31)39-49-36(26-44-21-7-10-35(44)25-43-19-4-5-20-43)28(2)38(50-39)32-13-11-29(27-45)12-14-32/h6,8-9,11-18,22,28,35-36,38-39,45H,3-5,7,10,19-21,23-27H2,1-2H3,(H2,41,42,47)/t28-,35-,36+,38+,39+/m0/s1
SMILES: C1C[C@H]2[C@@H](N(N=C2/C(=C/C3=CC=CS3)/C1)C(=O)CCC(=O)[O-])C4=CC=CS4
InChI: InChI=1S/C20H20N2O3S2/c23-17(8-9-18(24)25)22-20(16-7-3-11-27-16)15-6-1-4-13(19(15)21-22)12-14-5-2-10-26-14/h2-3,5,7,10-12,15,20H,1,4,6,8-9H2,(H,24,25)/p-1/b13-12+/t15-,20-/m1/s1
SMILES: CC1([C@@H]2[C@@](C(C(=O)O2)(C)C)(OC1=O)C3=CC=C(C=C3)C(C)(C)C)C
InChI: InChI=1S/C20H26O4/c1-17(2,3)12-8-10-13(11-9-12)20-14(18(4,5)15(21)24-20)23-16(22)19(20,6)7/h8-11,14H,1-7H3/t14-,20+/m1/s1
SMILES: CC(C)NC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H24N2O7S/c1-7(2)17-16-18-12-14(24-10(5)21)13(23-9(4)20)11(6-22-8(3)19)25-15(12)26-16/h7,11-15H,6H2,1-5H3,(H,17,18)/t11-,12-,13-,14-,15-/m1/s1
SMILES: C1[C@]23C=C[C@H](O2)[C@@H]([C@H]3C(=O)N1CCC4=CC=CC=C4)C(=O)[O-]
InChI: InChI=1S/C17H17NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-6,8,12-14H,7,9-10H2,(H,20,21)/p-1/t12-,13-,14-,17-/m0/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)NC2=C(C=CC(=C2)Cl)N3C=NC=N3
InChI: InChI=1S/C15H15ClN4O3/c1-9-4-11(9)15(22)23-6-14(21)19-12-5-10(16)2-3-13(12)20-8-17-7-18-20/h2-3,5,7-9,11H,4,6H2,1H3,(H,19,21)/t9-,11-/m1/s1
SMILES: CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCCC3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@]4(CC[C@H]([C@@H](C4)OC)O)C)/C)O)C)OC)C)\C
InChI: InChI=1S/C43H69NO11/c1-10-30-20-25(2)19-26(3)21-36(52-8)35-15-14-28(5)43(51,55-35)39(48)40(49)44-18-12-11-13-31(44)41(50)54-38(29(6)33(46)22-34(30)47)27(4)23-42(7)17-16-32(45)37(24-42)53-9/h20,23,26,28-33,35-38,45-46,51H,10-19,21-22,24H2,1-9H3/b25-20+,27-23+/t26-,28+,29+,30+,31?,32+,33-,35-,36-,37+,38+,42+,43+/m0/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)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CSC5=NN=NN5C6=CC=CC=C6
InChI: InChI=1S/C37H38N6O6S/c1-24-32(23-50-37-40-41-42-43(37)30-14-7-4-8-15-30)48-35(49-33(24)27-18-16-26(22-44)17-19-27)28-12-9-13-29(21-28)38-36(46)39-31(34(45)47-2)20-25-10-5-3-6-11-25/h3-19,21,24,31-33,35,44H,20,22-23H2,1-2H3,(H2,38,39,46)/t24-,31+,32+,33+,35+/m1/s1
SMILES: CCOC([C@@H]1[C@H](OC(O1)(C)C)C[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCC
InChI: InChI=1S/C17H32O9/c1-5-22-16(23-6-2)15-10(25-17(3,4)26-15)7-9-12(19)14(21)13(20)11(8-18)24-9/h9-16,18-21H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,14-,15+/m1/s1
SMILES: C1[C@@H]([C@@H](C(=O)CC1=O)N2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C14H11Cl2N3O2/c15-8-1-2-10(12(16)3-8)11-4-9(20)5-13(21)14(11)19-7-17-6-18-19/h1-3,6-7,11,14H,4-5H2/t11-,14+/m1/s1
SMILES: COC1=C(C(=CC(=C1)CO)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(C3CCCCCC3)C(=O)C4=CC=C(C=C4)C(F)(F)F)C(=O)NCCO
InChI: InChI=1S/C32H38F3IN2O7/c1-44-27-15-19(18-40)14-24(36)29(27)45-26-17-21(30(42)37-12-13-39)16-25(28(26)41)38(23-6-4-2-3-5-7-23)31(43)20-8-10-22(11-9-20)32(33,34)35/h8-11,14-15,17,23,25-26,28,39-41H,2-7,12-13,16,18H2,1H3,(H,37,42)/t25-,26+,28+/m1/s1
SMILES: CC(C)C1=CC=C(C=C1)C=NNC(=O)[C@H]2[C@H](CNC2=O)C3=CC=CC=C3
InChI: InChI=1S/C21H23N3O2/c1-14(2)16-10-8-15(9-11-16)12-23-24-21(26)19-18(13-22-20(19)25)17-6-4-3-5-7-17/h3-12,14,18-19H,13H2,1-2H3,(H,22,25)(H,24,26)/t18-,19+/m1/s1
SMILES: CC(C)(C)C(=O)[C@H]1C[C@@H]2C(=O)N3CC4=C(C=CC=C4OC)C=C3[C@H]1N2C
InChI: InChI=1S/C21H26N2O3/c1-21(2,3)19(24)13-10-16-20(25)23-11-14-12(7-6-8-17(14)26-5)9-15(23)18(13)22(16)4/h6-9,13,16,18H,10-11H2,1-5H3/t13-,16+,18-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@]2(C(=O)C(=O)[C@]1(C2(OC)OC)Cl)Cl)COC(=O)C
InChI: InChI=1S/C15H18Cl2O8/c1-7(18)24-5-9-10(6-25-8(2)19)14(17)12(21)11(20)13(9,16)15(14,22-3)23-4/h9-10H,5-6H2,1-4H3/t9-,10+,13-,14+
SMILES: C1CC[C@@H]2[C@H](C1)[C@H](N3C(=CC(=N3)C(=O)NC4=C(C=C(C=C4)F)F)N2)C(F)(F)F
InChI: InChI=1S/C18H17F5N4O/c19-9-5-6-13(11(20)7-9)25-17(28)14-8-15-24-12-4-2-1-3-10(12)16(18(21,22)23)27(15)26-14/h5-8,10,12,16,24H,1-4H2,(H,25,28)/t10-,12+,16-/m0/s1
SMILES: CC1[C@@H]2C[C@]3([C@@H](/C=C/C=C(/CC4=CC(=C(C(=C4)OC)Cl)N(C(=O)C[C@@H]([C@]5([C@H]1O5)C)OC(O3)C(C)C)C)\C)OC)NC(=O)O2
InChI: InChI=1S/C32H43ClN2O8/c1-17(2)29-41-25-15-26(36)35(6)21-13-20(14-22(38-7)27(21)33)12-18(3)10-9-11-24(39-8)32(43-29)16-23(40-30(37)34-32)19(4)28-31(25,5)42-28/h9-11,13-14,17,19,23-25,28-29H,12,15-16H2,1-8H3,(H,34,37)/b11-9+,18-10+/t19?,23-,24+,25-,28-,29?,31-,32-/m0/s1
SMILES: CCOC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C22H26N2O6/c1-4-29-16-11-9-15(10-12-16)23-19(25)14(3)30-22(28)13(2)24-20(26)17-7-5-6-8-18(17)21(24)27/h5-6,9-14,17-18H,4,7-8H2,1-3H3,(H,23,25)/t13-,14-,17-,18-/m0/s1
SMILES: C[C@]12CCC3C(C1CC([C@@H]2O)(C)C)CCC4=CC(=O)CC[C@]34C
InChI: InChI=1S/C21H32O2/c1-19(2)12-17-15-6-5-13-11-14(22)7-9-20(13,3)16(15)8-10-21(17,4)18(19)23/h11,15-18,23H,5-10,12H2,1-4H3/t15?,16?,17?,18-,20-,21-/m0/s1
SMILES: C[C@@]12CCC[C@H]1[C@@H]3C=CC4=CCC=C[C@@H]4[C@H]3CC2
InChI: InChI=1S/C18H24/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h3,5-6,8-9,14-17H,2,4,7,10-12H2,1H3/t14-,15+,16+,17-,18-/m0/s1
SMILES: CC1=CC(=O)O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI: InChI=1S/C19H25NO11/c1-8-6-14(25)30-18(8)31-19-15(20-9(2)21)17(28-12(5)24)16(27-11(4)23)13(29-19)7-26-10(3)22/h6,13,15-19H,7H2,1-5H3,(H,20,21)/t13-,15-,16-,17-,18-,19+/m1/s1
SMILES: C1[C@@H]([C@]12CN(C[C@]3(C2=O)C[C@H]3C4=CC=CC=C4)CC5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H27NO/c30-26-27(16-24(27)22-12-6-2-7-13-22)19-29(18-21-10-4-1-5-11-21)20-28(26)17-25(28)23-14-8-3-9-15-23/h1-15,24-25H,16-20H2/t24-,25+,27-,28-/m1/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@@H](CC(=O)O2)C(=O)OC3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C19H15F3O5/c1-25-15-8-3-2-7-13(15)17-14(10-16(23)27-17)18(24)26-12-6-4-5-11(9-12)19(20,21)22/h2-9,14,17H,10H2,1H3/t14-,17-/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=CC(=C4)C(=O)O
InChI: InChI=1S/C16H13NO4/c18-14-12-8-4-5-9(6-8)13(12)15(19)17(14)11-3-1-2-10(7-11)16(20)21/h1-5,7-9,12-13H,6H2,(H,20,21)/t8-,9+,12-,13+
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)[NH+]2CCC(CC2)C(=O)OC
InChI: InChI=1S/C17H30N2O3/c1-12-6-4-5-7-15(12)18-16(20)13(2)19-10-8-14(9-11-19)17(21)22-3/h12-15H,4-11H2,1-3H3,(H,18,20)/p+1/t12-,13-,15+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=NC=N3)Cl)N=C2SC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C29H55ClN4O4SSi3/c1-27(2,3)40(11,12)35-17-19-21(37-41(13,14)28(4,5)6)22(38-42(15,16)29(7,8)9)25(36-19)34-24-20(33-26(34)39-10)23(30)31-18-32-24/h18-19,21-22,25H,17H2,1-16H3/t19-,21-,22-,25-/m1/s1
SMILES: CC(=O)N[C@H]1C[C@](C[C@H]([C@@H]1O)O)(C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)N)O
InChI: InChI=1S/C19H27N3O7/c1-10(23)21-14-8-19(28,9-15(24)16(14)25)18(27)22-13(17(20)26)7-11-3-5-12(29-2)6-4-11/h3-6,13-16,24-25,28H,7-9H2,1-2H3,(H2,20,26)(H,21,23)(H,22,27)/t13-,14-,15+,16+,19-/m0/s1
SMILES: CCOC1C(=C(N2[C@H](S1(=O)=O)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C22H28N2O8S/c1-6-30-21-13(2)17(20(27)32-22(3,4)5)24-18(26)16(19(24)33(21,28)29)23-15(25)12-31-14-10-8-7-9-11-14/h7-11,16,19,21H,6,12H2,1-5H3,(H,23,25)/t16-,19-,21?/m1/s1
SMILES: CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14C([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-34(48)24-12-15-53-16-24)61-36(50)37(6,51)13-11-26-25(10-9-14-42-26)35(49)55-17-38(27,7)62-41/h9-10,12,14-16,27-33,51-52H,11,13,17-18H2,1-8H3/t27-,28-,29+,30-,31+,32-,33+,37?,38+,39?,40-,41+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CC=NC=C2
InChI: InChI=1S/C17H24N2O3/c1-11-5-4-6-15(12(11)2)19-16(20)13(3)22-17(21)14-7-9-18-10-8-14/h7-13,15H,4-6H2,1-3H3,(H,19,20)/t11-,12+,13+,15-/m0/s1
SMILES: CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O
InChI: InChI=1S/C30H50O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H](O1)C(OP(OC2(C3=CC=CC=C3)C4=CC=CC=C4)N(C)C)(C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C33H34NO4P/c1-31(2)35-29-30(36-31)33(27-21-13-7-14-22-27,28-23-15-8-16-24-28)38-39(34(3)4)37-32(29,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h5-24,29-30H,1-4H3/t29-,30-/m1/s1
SMILES: CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C)N(C)C
InChI: InChI=1S/C37H47N3O7/c1-24-17-29(40(3)4)18-25(2)35(24)45-23-34(42)38-28(19-26-11-7-5-8-12-26)21-32(41)31(20-27-13-9-6-10-14-27)39-37(43)47-33-22-46-36-30(33)15-16-44-36/h5-14,17-18,28,30-33,36,41H,15-16,19-23H2,1-4H3,(H,38,42)(H,39,43)/t28-,30-,31-,32-,33-,36+/m0/s1
SMILES: CC1CCC(CC1)NC(=O)CCN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4
InChI: InChI=1S/C19H26N2O3/c1-11-2-6-14(7-3-11)20-15(22)8-9-21-18(23)16-12-4-5-13(10-12)17(16)19(21)24/h4-5,11-14,16-17H,2-3,6-10H2,1H3,(H,20,22)/t11?,12-,13+,14?,16+,17-
SMILES: CC1=C2[C@H]3[C@]4([C@H](CCC[C@@H]4C(=O)O3)C[C@@]2(OC1=O)O)C
InChI: InChI=1S/C15H18O5/c1-7-10-11-14(2)8(6-15(10,18)20-12(7)16)4-3-5-9(14)13(17)19-11/h8-9,11,18H,3-6H2,1-2H3/t8-,9-,11+,14+,15+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N
InChI: InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14?,15?,16?,17-,18+/m1/s1
SMILES: CCC1=C(C(=CC=C1)CC)NC(=O)COC(=O)C[C@H]2[C@@H]([C@@H](CC2=O)C)C[N+](=O)[O-]
InChI: InChI=1S/C21H28N2O6/c1-4-14-7-6-8-15(5-2)21(14)22-19(25)12-29-20(26)10-16-17(11-23(27)28)13(3)9-18(16)24/h6-8,13,16-17H,4-5,9-12H2,1-3H3,(H,22,25)/t13-,16+,17-/m1/s1
SMILES: C[C@@H]1[C@H]2C[C@@H](C1(C)C)[C@@H](C2=O)S(=O)(=O)N3CCOCC3
InChI: InChI=1S/C14H23NO4S/c1-9-10-8-11(14(9,2)3)13(12(10)16)20(17,18)15-4-6-19-7-5-15/h9-11,13H,4-8H2,1-3H3/t9-,10-,11-,13+/m1/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC6=CC=CC=C65)O)C7=CC=C(C=C7)Cl)NC8=CC=C(C=C8)F
InChI: InChI=1S/C37H29ClFN3O5/c1-41-33(44)26-16-15-25-27(30(26)35(41)46)18-28-34(45)42(40-23-13-11-22(39)12-14-23)36(47)37(28,20-7-9-21(38)10-8-20)32(25)31-24-5-3-2-4-19(24)6-17-29(31)43/h2-15,17,26-28,30,32,40,43H,16,18H2,1H3/t26-,27+,28-,30-,32+,37+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(C)C=O)CC[C@@H]4[C@@]3(C=CC(=O)N4C)C
InChI: InChI=1S/C21H32N2O2/c1-20-11-9-16-14(15(20)6-8-17(20)22(3)13-24)5-7-18-21(16,2)12-10-19(25)23(18)4/h10,12-18H,5-9,11H2,1-4H3/t14-,15-,16-,17-,18+,20-,21+/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)C=O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C35H36O6/c36-21-31-33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(39-24-29-17-9-3-10-18-29)32(41-31)26-37-22-27-13-5-1-6-14-27/h1-21,31-35H,22-26H2/t31-,32-,33+,34-,35-/m1/s1
SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].Cl
InChI: InChI=1S/C13H20N2O2.C10H13N5O4.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;/h5-8H,3-4,9-10,14H2,1-2H3;3,6-8,16H,2,4H2,1H3,(H,12,17,18);1H/t;6-,7+,8+;/m.0./s1
SMILES: C[C@H]1[C@@H]2[C@@H]([C@@H]([S+]1CC3=CC=CC=C3)C)OC(O2)(C)C.[Br-]
InChI: InChI=1S/C16H23O2S.BrH/c1-11-14-15(18-16(3,4)17-14)12(2)19(11)10-13-8-6-5-7-9-13;/h5-9,11-12,14-15H,10H2,1-4H3;1H/q+1;/p-1/t11-,12-,14+,15+;/m0./s1
SMILES: CC1=CC(=CC=C1)OC(=O)C2=CC(=CC=C2)N3C(=O)[C@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5
InChI: InChI=1S/C23H19NO4/c1-13-4-2-7-18(10-13)28-23(27)16-5-3-6-17(12-16)24-21(25)19-14-8-9-15(11-14)20(19)22(24)26/h2-10,12,14-15,19-20H,11H2,1H3/t14-,15+,19-,20-/m0/s1
SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI: InChI=1S/C23H34O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h4,16-19,25,27H,5-13H2,1-3H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1
SMILES: CCC1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3N(C2=O)C4=CC=CC=C4
InChI: InChI=1S/C19H20N2O3S/c1-2-14-8-10-16(11-9-14)21-18-13-25(23,24)12-17(18)20(19(21)22)15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3/t17-,18+/m0/s1
SMILES: CCOC1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC=CC=C4C
InChI: InChI=1S/C20H22N2O4S/c1-3-26-16-10-8-15(9-11-16)21-18-12-27(24,25)13-19(18)22(20(21)23)17-7-5-4-6-14(17)2/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)OC(=O)CCC5CCCCC5)C
InChI: InChI=1S/C29H44O3/c1-27-16-13-22(30)19-21(27)10-11-23-24(27)14-17-28(2)25(23)15-18-29(28,3)32-26(31)12-9-20-7-5-4-6-8-20/h19-20,23-25H,4-18H2,1-3H3/t23-,24+,25+,27+,28+,29+/m1/s1
SMILES: CC(=C)[C@H]1CCC(=CC1)CN2C[C@]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)O
InChI: InChI=1S/C19H23NO4/c1-11(2)13-5-3-12(4-6-13)9-20-10-19-8-7-14(24-19)15(18(22)23)16(19)17(20)21/h3,7-8,13-16H,1,4-6,9-10H2,2H3,(H,22,23)/t13-,14+,15+,16-,19+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)NC2=CC3=C(C=C2)OC4(O3)CCCC4
InChI: InChI=1S/C19H26N2O2S/c1-13-6-2-3-7-15(13)21-18(24)20-14-8-9-16-17(12-14)23-19(22-16)10-4-5-11-19/h8-9,12-13,15H,2-7,10-11H2,1H3,(H2,20,21,24)/t13-,15+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H](C3(O2)NN3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C34H36N2O5/c1-5-13-26(14-6-1)21-37-25-30-31(38-22-27-15-7-2-8-16-27)32(39-23-28-17-9-3-10-18-28)33(34(41-30)35-36-34)40-24-29-19-11-4-12-20-29/h1-20,30-33,35-36H,21-25H2/t30-,31+,32+,33-/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@H]([C@H]([C@@H](C3=CC4=C(C=C23)OCO4)O)C(=O)OC)C(=O)OC)OC
InChI: InChI=1S/C23H24O9/c1-27-14-6-5-11(7-15(14)28-2)18-12-8-16-17(32-10-31-16)9-13(12)21(24)20(23(26)30-4)19(18)22(25)29-3/h5-9,18-21,24H,10H2,1-4H3/t18-,19-,20-,21-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)N(C[C@H]2CCCO2)C[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@]46C=C[C@@]7([C@@]5(CCC(C7)O)C)C=C6C(=O)C8=CC=C(S8)C)C)O)C(C)C
InChI: InChI=1S/C44H63NO6S/c1-27(2)32-11-9-28(3)22-34(32)51-39(48)45(25-31-8-7-21-50-31)26-43(49)18-15-37-41(43,6)17-14-36-40(5)16-13-30(46)23-42(40)19-20-44(36,37)33(24-42)38(47)35-12-10-29(4)52-35/h10,12,19-20,24,27-28,30-32,34,36-37,46,49H,7-9,11,13-18,21-23,25-26H2,1-6H3/t28-,30?,31+,32+,34-,36+,37+,40+,41-,42-,43+,44+/m0/s1
SMILES: CN1C(=NN=C1S[C@@H]2CS(=O)(=O)C[C@@H]2O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C13H14ClN3O3S2/c1-17-12(8-2-4-9(14)5-3-8)15-16-13(17)21-11-7-22(19,20)6-10(11)18/h2-5,10-11,18H,6-7H2,1H3/t10-,11+/m0/s1
SMILES: C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC(=CC=C5)O
InChI: InChI=1S/C28H31NO3/c30-23-5-3-4-21(18-23)26-12-8-22-19-24(31)9-13-27(22)28(26)20-6-10-25(11-7-20)32-17-16-29-14-1-2-15-29/h3-7,9-11,13,18-19,26,28,30-31H,1-2,8,12,14-17H2/t26-,28+/m1/s1
SMILES: COC(=O)C1(C[C@]2([C@@H](CC[C@H]2[C@H]3[C@H]1C4=CC=CC=C4CC3)C=C)O)C(=O)OC
InChI: InChI=1S/C23H28O5/c1-4-15-10-12-18-17-11-9-14-7-5-6-8-16(14)19(17)22(20(24)27-2,21(25)28-3)13-23(15,18)26/h4-8,15,17-19,26H,1,9-13H2,2-3H3/t15-,17+,18+,19-,23-/m1/s1
SMILES: CCNC(=O)[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=CN=C43)NC(=O)NC5=CC=C(C=C5)S(=O)(=O)NC6=NOC(=C6)C)OC(O2)(C)C
InChI: InChI=1S/C26H29N9O8S/c1-5-27-23(36)19-18-20(42-26(3,4)41-18)24(40-19)35-12-30-17-21(28-11-29-22(17)35)32-25(37)31-14-6-8-15(9-7-14)44(38,39)34-16-10-13(2)43-33-16/h6-12,18-20,24H,5H2,1-4H3,(H,27,36)(H,33,34)(H2,28,29,31,32,37)/t18-,19+,20-,24-/m1/s1
SMILES: C1CCC(CC1)N2C(=O)[C@H]3[C@@H](C2=O)[C@H](N4[C@@H]3C5=CC=CC=C5C=C4)C(=O)C6=CC=CS6
InChI: InChI=1S/C25H24N2O3S/c28-23(18-11-6-14-31-18)22-20-19(21-17-10-5-4-7-15(17)12-13-26(21)22)24(29)27(25(20)30)16-8-2-1-3-9-16/h4-7,10-14,16,19-22H,1-3,8-9H2/t19-,20+,21+,22-/m0/s1