EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)[C@H]2[C@]3(N2[C@H](CC(=O)C3)OC)C(=O)OC
InChI: InChI=1S/C16H19NO4/c1-10-4-6-11(7-5-10)14-16(15(19)21-3)9-12(18)8-13(20-2)17(14)16/h4-7,13-14H,8-9H2,1-3H3/t13-,14-,16-,17?/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=C(C(=O)NC3=O)C(=O)C4=CC=CC=C4)CO)C
InChI: InChI=1S/C19H20N2O7/c1-19(2)27-14-12(9-22)26-17(15(14)28-19)21-8-11(16(24)20-18(21)25)13(23)10-6-4-3-5-7-10/h3-8,12,14-15,17,22H,9H2,1-2H3,(H,20,24,25)/t12-,14-,15-,17-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CCC(=O)N[C@H]3CCCC4=CC=CC=C34
InChI: InChI=1S/C21H26N2O3/c24-19(22-18-11-5-7-14-6-1-2-8-15(14)18)12-13-23-20(25)16-9-3-4-10-17(16)21(23)26/h1-2,6,8,16-18H,3-5,7,9-13H2,(H,22,24)/t16-,17-,18-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](N(C1=O)C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)OC)[C@@H](COC(=O)C)C(=O)CSC6=NN=CS6)O[Si](C)(C)C
InChI: InChI=1S/C44H48N3O8PS2Si/c1-30(55-59(4,5)6)39-40(37(27-53-31(2)48)38(49)28-57-44-46-45-29-58-44)47(41(39)50)42(43(51)54-26-32-22-24-33(52-3)25-23-32)56(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-20-14-9-15-21-36/h7-25,29-30,37,39-40H,26-28H2,1-6H3/t30-,37+,39-,40-/m1/s1
SMILES: CC[C@@H]1[C@@]([C@H]2CC(=N)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OCC(=C)CO2)C)C)(C)O
InChI: InChI=1S/C32H54N2O9/c1-11-24-32(8,38)25-13-22(33)18(3)14-31(7,40-16-17(2)15-39-25)28(20(5)26(35)21(6)29(37)42-24)43-30-27(36)23(34(9)10)12-19(4)41-30/h18-21,23-25,27-28,30,33,36,38H,2,11-16H2,1,3-10H3/t18-,19-,20+,21-,23+,24-,25-,27-,28-,30+,31-,32-/m1/s1
SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1[C@@H]([C@@H](O[C@@H](O1)C2=CC=CC(=C2)C3=CC=CC(=C3)CNC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)C6=CC=C(C=C6)CO)C
InChI: InChI=1S/C55H71N3O5/c1-4-6-8-10-12-17-35-58(36-18-13-11-9-7-5-2)40-52-42(3)53(45-29-27-43(41-59)28-30-45)63-54(62-52)48-24-20-23-47(38-48)46-22-19-21-44(37-46)39-56-55(60)57-49-31-33-51(34-32-49)61-50-25-15-14-16-26-50/h14-16,19-34,37-38,42,52-54,59H,4-13,17-18,35-36,39-41H2,1-3H3,(H2,56,57,60)/t42-,52+,53+,54+/m0/s1
SMILES: CC(=O)[C@H]1CC([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI: InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18?,19-,20+,21-/m1/s1
SMILES: C/C(=C/C(=O)OC)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C
InChI: InChI=1S/C21H36O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h14,16-17,23H,7-13H2,1-6H3/b15-14-/t16-,17+,20-,21+/m0/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)COC(=O)COC3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C23H27NO4/c25-22(24-13-5-9-18-7-3-4-10-21(18)24)15-28-23(26)16-27-20-12-11-17-6-1-2-8-19(17)14-20/h1-2,6,8,11-12,14,18,21H,3-5,7,9-10,13,15-16H2/t18-,21-/m1/s1
SMILES: CC(=O)N1[C@@H]([C@H]2CCC3=C(C2=N1)C=CC=C3OC)[C]4[CH][CH][CH][CH]4
InChI: InChI=1S/C19H19N2O2/c1-12(22)21-19(13-6-3-4-7-13)16-11-10-14-15(18(16)20-21)8-5-9-17(14)23-2/h3-9,16,19H,10-11H2,1-2H3/t16-,19+/m0/s1
SMILES: C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@@H]2OC1=O)C(=CC3=O)C)C
InChI: InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14+/m0/s1
SMILES: CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)[O-])OP(=O)(O)[O-].[NH4+].[NH4+]
InChI: InChI=1S/C11H17N5O9P2.2H3N/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19;;/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22);2*1H3/t6-,7+,8+;;/m0../s1
SMILES: C1=CC=C(C=C1)[C@@H]([C@H]([C@@H]2[C@H](O2)C(=O)C3=CC4=CC=CC=C4C=C3)O)O
InChI: InChI=1S/C21H18O4/c22-17(14-7-2-1-3-8-14)19(24)21-20(25-21)18(23)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17,19-22,24H/t17-,19+,20+,21+/m0/s1
SMILES: C[C@@]12CC[C@H](CC1=CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@]4(C#C)O)C)O
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/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16-,17+,18-,19-,20-,21-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC(=NC3=O)NC(=O)C4=CC=CC=C4)CO)C
InChI: InChI=1S/C19H21N3O6/c1-19(2)27-14-12(10-23)26-17(15(14)28-19)22-9-8-13(21-18(22)25)20-16(24)11-6-4-3-5-7-11/h3-9,12,14-15,17,23H,10H2,1-2H3,(H,20,21,24,25)/t12-,14-,15-,17-/m1/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)OCC6=CC=CC=C6F)OCC=C)CCCCO)CCCCO)C(=O)CC7=CC(=CC=C7)OC
InChI: InChI=1S/C51H58FN3O10/c1-4-26-63-51-47(54(2)48(58)28-35-12-11-15-39(27-35)61-3)31-45(53-64-32-34-18-20-38(21-19-34)55(59)60)42-29-36(13-7-9-24-56)41(16-8-10-25-57)49(50(42)51)43-30-40(22-23-46(43)65-51)62-33-37-14-5-6-17-44(37)52/h4-6,11-12,14-15,17-23,27,29-30,36,41,47,49-50,56-57H,1,7-10,13,16,24-26,28,31-33H2,2-3H3/t36-,41+,47-,49+,50+,51+/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@@](O2)(C3=NC=CS3)N=[N+]=[N-])OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C37H36N4O5S/c38-41-40-37(36-39-21-22-47-36)35(45-26-31-19-11-4-12-20-31)34(44-25-30-17-9-3-10-18-30)33(43-24-29-15-7-2-8-16-29)32(46-37)27-42-23-28-13-5-1-6-14-28/h1-22,32-35H,23-27H2/t32-,33+,34+,35-,37-/m1/s1
SMILES: CC(=O)N\1[C@H]2[C@H]([C@@H]([C@@H]([C@@]2(COC(=O)C)O)OC(=O)C)OC(=O)C)O/C1=N\[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/C29H38N2O18/c1-11(32)31-25-22(23(45-16(6)37)26(47-18(8)39)29(25,40)10-42-13(3)34)49-28(31)30-27-24(46-17(7)38)21(44-15(5)36)20(43-14(4)35)19(48-27)9-41-12(2)33/h19-27,40H,9-10H2,1-8H3/b30-28-/t19-,20-,21+,22+,23+,24-,25+,26+,27+,29+/m1/s1
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C27H38N2O4.C22H26N2O4S/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h9-12,17-18,20H,8,13-16H2,1-7H3;5-12,20-21H,13-14H2,1-4H3/t;20-,21+/m.1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1C#CCSC3=NC4=CC=CC=C4S3)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C20H18N2O4S2/c1-10-12(17(19(25)26)22-16(10)15(11(2)23)18(22)24)6-5-9-27-20-21-13-7-3-4-8-14(13)28-20/h3-4,7-8,10-11,15-16,23H,9H2,1-2H3,(H,25,26)/t10-,11+,15+,16+/m0/s1
SMILES: COC(=O)C1=CC=CC=C1O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O
InChI: InChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3/t9-,10+,11-,12-,14-/m0/s1
SMILES: CCOC(=O)CSC1=C([C@@H]([C@H](C(=O)N1)C(=O)OC)C2=CC=CC=C2Cl)C#N
InChI: InChI=1S/C18H17ClN2O5S/c1-3-26-13(22)9-27-17-11(8-20)14(10-6-4-5-7-12(10)19)15(16(23)21-17)18(24)25-2/h4-7,14-15H,3,9H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@H](NC3=C2C=CC=C3[N+](=O)[O-])C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C18H15N3O4/c22-20(23)15-9-2-1-5-14(15)17-12-7-3-6-11(12)13-8-4-10-16(21(24)25)18(13)19-17/h1-6,8-12,17,19H,7H2/t11-,12+,17-/m0/s1
SMILES: CC1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CCl)OC(=O)C)OC(=O)C)OC(=O)C)O)O
InChI: InChI=1S/C22H31ClO15/c1-8(24)32-17-13(7-30-14(27)5-23)38-21(20(34-10(3)26)19(17)33-9(2)25)31-6-12-15(28)16(29)18-22(37-12)36-11(4)35-18/h11-13,15-22,28-29H,5-7H2,1-4H3/t11?,12-,13-,15-,16+,17-,18-,19+,20-,21-,22+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)NC2=CN=CC=C2)NC(=O)C3=CC(=CNC3=O)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C24H24N4O4/c29-23-18(10-16(12-26-23)15-7-8-21-22(11-15)32-14-31-21)24(30)28-20-6-2-1-5-19(20)27-17-4-3-9-25-13-17/h3-4,7-13,19-20,27H,1-2,5-6,14H2,(H,26,29)(H,28,30)/t19-,20-/m1/s1
SMILES: B1(C[C@H]([C@@H](C1)C(=O)OC(C)C)C(=O)OC(C)C)C/C=C/C
InChI: InChI=1S/C16H27BO4/c1-6-7-8-17-9-13(15(18)20-11(2)3)14(10-17)16(19)21-12(4)5/h6-7,11-14H,8-10H2,1-5H3/b7-6+/t13-,14-/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)Br)C4=CC=NC=C4
InChI: InChI=1S/C17H15BrN2/c18-12-4-5-16-15(10-12)13-2-1-3-14(13)17(20-16)11-6-8-19-9-7-11/h1-2,4-10,13-14,17,20H,3H2/t13-,14+,17-/m0/s1
SMILES: C[C@@]12C=C[C@@H](O1)[C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC(=C(C=C4)Cl)C(=O)[O-]
InChI: InChI=1S/C16H12ClNO5/c1-16-5-4-10(23-16)11-12(16)14(20)18(13(11)19)7-2-3-9(17)8(6-7)15(21)22/h2-6,10-12H,1H3,(H,21,22)/p-1/t10-,11-,12-,16+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@H]3C[C@@H]([C@H]([C@@H]([C@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)OCC7=CC=CC=C7)O
InChI: InChI=1S/C48H54O10/c1-51-48-42(50)46(55-31-37-23-13-5-14-24-37)45(41(58-48)33-52-28-34-17-7-2-8-18-34)57-40-27-39(49)43(53-29-35-19-9-3-10-20-35)47(56-32-38-25-15-6-16-26-38)44(40)54-30-36-21-11-4-12-22-36/h2-26,39-50H,27-33H2,1H3/t39-,40-,41+,42+,43+,44-,45+,46+,47-,48-/m0/s1
SMILES: C1[C@H]([C@@H](CS1(=O)=O)Cl)NC(=O)CNC(C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C19H21ClN2O3S/c20-16-12-26(24,25)13-17(16)22-18(23)11-21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-17,19,21H,11-13H2,(H,22,23)/t16-,17-/m1/s1
SMILES: C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C
InChI: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,7,11,14,22H,6,8-10H2,1-3H3/b12-4+/t11-,14-,18-/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C2C=CC=C3Br)C4=CC=NC=C4
InChI: InChI=1S/C17H15BrN2/c18-15-6-2-5-14-12-3-1-4-13(12)16(20-17(14)15)11-7-9-19-10-8-11/h1-3,5-10,12-13,16,20H,4H2/t12-,13-,16+/m0/s1
SMILES: CC1=CC2=C(C=C1)N([C@H]3[C@H]2CN(CC3)C)C(=O)CN4CCCCC4
InChI: InChI=1S/C20H29N3O/c1-15-6-7-18-16(12-15)17-13-21(2)11-8-19(17)23(18)20(24)14-22-9-4-3-5-10-22/h6-7,12,17,19H,3-5,8-11,13-14H2,1-2H3/t17-,19+/m0/s1
SMILES: CC1(O[C@@H]([C@@H](O1)C2=CC=CC=C2)/C=C\3/C=CC(=O)O3)C
InChI: InChI=1S/C16H16O4/c1-16(2)19-13(10-12-8-9-14(17)18-12)15(20-16)11-6-4-3-5-7-11/h3-10,13,15H,1-2H3/b12-10-/t13-,15+/m1/s1
SMILES: C[C@@H]1CC(=O)[C@]23COCC[C@]1([C@@H]2CC=C[C@@H]3C)C
InChI: InChI=1S/C16H24O2/c1-11-5-4-6-13-15(3)7-8-18-10-16(11,13)14(17)9-12(15)2/h4-5,11-13H,6-10H2,1-3H3/t11-,12+,13-,15+,16-/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)CN(C)[C@H](C)[C@H](C5=CC=CC=C5)O
InChI: InChI=1S/C38H41Cl3N2O5/c1-24-33(22-43(3)25(2)34(45)29-9-5-4-6-10-29)47-36(48-35(24)30-14-12-26(23-44)13-15-30)31-18-16-28(17-19-31)32-11-7-8-27(20-32)21-42-37(46)38(39,40)41/h4-20,24-25,33-36,44-45H,21-23H2,1-3H3,(H,42,46)/t24-,25-,33+,34-,35+,36+/m1/s1
SMILES: CCNC(=O)C(=O)[C@H]1CCCCCCCCC[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C4=CC=CS4)C(C)(C)C
InChI: InChI=1S/C36H58N6O7S2/c1-8-37-32(45)30(43)24-17-14-12-10-9-11-13-15-18-25(33(46)42-21-23-28(36(23,5)6)29(42)31(44)38-24)39-34(47)40-26(35(2,3)4)22-41(7)51(48,49)27-19-16-20-50-27/h16,19-20,23-26,28-29H,8-15,17-18,21-22H2,1-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t23-,24+,25+,26+,28-,29-/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O1)C([C@@H]3[C@@H](C2OCC4=CC=CC=C4)OC(O3)(C)C)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)C
InChI: InChI=1S/C35H44O6Si/c1-33(2,3)42(25-19-13-9-14-20-25,26-21-15-10-16-22-26)41-32-30-28(37-34(4,5)39-30)27(29-31(32)40-35(6,7)38-29)36-23-24-17-11-8-12-18-24/h8-22,27-32H,23H2,1-7H3/t27?,28-,29+,30-,31-,32?/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=C(C=C4)O)F)Cl)C5=C(C(=C(C(=C5F)F)F)F)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)O
InChI: InChI=1S/C26H14Cl2F6N2O6/c27-25-6-10-8(2-3-9-13(10)22(39)36(42)21(9)38)14(7-1-4-12(37)11(29)5-7)26(25,28)24(41)35(23(25)40)20-18(33)16(31)15(30)17(32)19(20)34/h1-2,4-5,9-10,13-14,37,42H,3,6H2/t9-,10+,13-,14-,25+,26-/m0/s1
SMILES: CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)COCC2=CC=CC=C2)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)OCC7=CC=CC=C7)NS(=O)(=O)C8=CC=CC=C8
InChI: InChI=1S/C54H59NO12S/c1-59-53-47(55-68(57,58)44-30-18-7-19-31-44)51(63-35-42-26-14-5-15-27-42)50(46(65-53)38-61-33-40-22-10-3-11-23-40)67-54-48(56)52(64-36-43-28-16-6-17-29-43)49(62-34-41-24-12-4-13-25-41)45(66-54)37-60-32-39-20-8-2-9-21-39/h2-31,45-56H,32-38H2,1H3/t45-,46-,47-,48-,49+,50-,51-,52-,53-,54+/m0/s1
SMILES: CC1=C([C@H]([C@@H]([C@]2(N1C(=O)CO2)C)C(=O)OC)C3=CC=CC=C3[N+](=O)[O-])C(=O)OC
InChI: InChI=1S/C19H20N2O8/c1-10-14(17(23)27-3)15(11-7-5-6-8-12(11)21(25)26)16(18(24)28-4)19(2)20(10)13(22)9-29-19/h5-8,15-16H,9H2,1-4H3/t15-,16-,19+/m1/s1
SMILES: CC[Si](CC)(CC)OC1=C[C@H]2C=C(C[C@H]2C1)CCCCCO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C35H52O2Si2/c1-7-38(8-2,9-3)37-32-27-30-25-29(26-31(30)28-32)19-13-12-18-24-36-39(35(4,5)6,33-20-14-10-15-21-33)34-22-16-11-17-23-34/h10-11,14-17,20-23,25,27,30-31H,7-9,12-13,18-19,24,26,28H2,1-6H3/t30-,31+/m1/s1
SMILES: COC(=O)N1C(=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=C5)O)Cl)C6=C(C(=C(C(=C6F)F)F)F)F)Cl
InChI: InChI=1S/C28H17Cl2F5N2O7/c1-44-26(43)37-22(39)12-6-5-11-13(14(12)23(37)40)8-27(29)24(41)36(21-19(34)17(32)16(31)18(33)20(21)35)25(42)28(27,30)15(11)9-3-2-4-10(38)7-9/h2-5,7,12-15,38H,6,8H2,1H3/t12-,13+,14-,15-,27+,28-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C
InChI: InChI=1S/C23H22O13/c1-7-20(34-8(2)24)18(31)19(32)23(33-7)36-22-17(30)15-11(26)5-10(25)6-14(15)35-21(22)9-3-12(27)16(29)13(28)4-9/h3-7,18-20,23,25-29,31-32H,1-2H3/t7-,18-,19-,20+,23-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4=CCCC4)CCC5=CC(=O)C=C[C@]35C
InChI: InChI=1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3/t19-,20-,21-,22-,23-,24-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C4=C2[C@H]5C[C@@H]6CC7(CC[C@@H]6C(=O)N5CC4)OCCO7
InChI: InChI=1S/C28H30N2O5S/c1-18-6-8-20(9-7-18)36(32,33)30-24-5-3-2-4-22(24)23-11-13-29-25(26(23)30)16-19-17-28(34-14-15-35-28)12-10-21(19)27(29)31/h2-9,19,21,25H,10-17H2,1H3/t19-,21+,25-/m1/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)OC(C)(C)C)SC1)C(=O)O
InChI: InChI=1S/C23H27N3O8S/c1-12(27)33-10-14-11-35-20-16(19(29)26(20)17(14)21(30)31)24-18(28)15(13-8-6-5-7-9-13)25-22(32)34-23(2,3)4/h5-9,15-16,20H,10-11H2,1-4H3,(H,24,28)(H,25,32)(H,30,31)/t15-,16-,20-/m1/s1
SMILES: CCO[C@@]12CCC(=O)[C@]3([C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)O)O3)CC6CC6)C
InChI: InChI=1S/C23H29NO4/c1-3-27-23-9-8-18(26)21(2)22(23)10-11-24(13-14-4-5-14)17(23)12-15-6-7-16(25)20(28-21)19(15)22/h6-7,14,17,25H,3-5,8-13H2,1-2H3/t17-,21+,22+,23-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)C(F)S(=O)C4=CC=C(C=C4)OC)F
InChI: InChI=1S/C19H19F2N5O5S/c1-9(27)30-15-12(20)14(16(21)32(28)11-5-3-10(29-2)4-6-11)31-19(15)26-8-25-13-17(22)23-7-24-18(13)26/h3-8,12,14-16,19H,1-2H3,(H2,22,23,24)/t12-,14+,15-,16?,19-,32?/m1/s1
SMILES: CCOC(=O)COC1=CC=CC=C1[C@H](C#N)O[C@@H]2[C@@H](C3CC[C@H](C4[C@]35[C@H](O2)O[C@](CC4)(OO5)C)C)C
InChI: InChI=1S/C27H35NO8/c1-5-30-23(29)15-31-21-9-7-6-8-18(21)22(14-28)32-24-17(3)20-11-10-16(2)19-12-13-26(4)34-25(33-24)27(19,20)36-35-26/h6-9,16-17,19-20,22,24-25H,5,10-13,15H2,1-4H3/t16-,17-,19?,20?,22+,24+,25-,26+,27-/m1/s1
SMILES: C=CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C32H38O6/c1-2-3-13-20-35-32-29(33)31(37-23-27-18-11-6-12-19-27)30(36-22-26-16-9-5-10-17-26)28(38-32)24-34-21-25-14-7-4-8-15-25/h2,4-12,14-19,28-33H,1,3,13,20-24H2/t28-,29-,30-,31-,32-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC=CC=C4)O)O)O)O
InChI: InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-12-11-16-5-3-2-4-6-16)40-20(14-30)26(27)41-21(33)10-8-17-7-9-18(31)19(32)13-17/h2-10,13,15,20,22-32,34-37H,11-12,14H2,1H3/b10-8+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)OC3=CC=C(C=C3)OC)CN4CCCC4
InChI: InChI=1S/C22H26N2O4/c1-26-17-7-5-16(6-8-17)24-20(15-23-13-3-4-14-23)21(22(24)25)28-19-11-9-18(27-2)10-12-19/h5-12,20-21H,3-4,13-15H2,1-2H3/t20-,21+/m1/s1
SMILES: C1CCC2=C(C1)N=C(S2)NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C15H18N2O3S/c18-13(9-5-1-2-6-10(9)14(19)20)17-15-16-11-7-3-4-8-12(11)21-15/h1-2,9-10H,3-8H2,(H,19,20)(H,16,17,18)/p-1/t9-,10-/m1/s1
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COC(=O)OCC(Cl)(Cl)Cl)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)OC(=O)CNC(=O)CCCCCCCCCCC
InChI: InChI=1S/C49H74Cl3N2O13P/c1-3-5-7-9-11-13-14-16-18-20-28-34-42(56)54-44-46(64-43(57)35-53-41(55)33-27-19-17-15-12-10-8-6-4-2)45(40(63-47(44)58)36-61-48(59)62-37-49(50,51)52)67-68(60,65-38-29-23-21-24-30-38)66-39-31-25-22-26-32-39/h21-26,29-32,40,44-47,58H,3-20,27-28,33-37H2,1-2H3,(H,53,55)(H,54,56)/t40-,44-,45-,46-,47+/m1/s1
SMILES: CC1=C[C@@H]2[C@@H]3[C@@]([C@H]1CC=O)(CCC[C@@]3(C(=O)O2)C)C
InChI: InChI=1S/C16H22O3/c1-10-9-12-13-15(2,11(10)5-8-17)6-4-7-16(13,3)14(18)19-12/h8-9,11-13H,4-7H2,1-3H3/t11-,12+,13+,15+,16-/m0/s1
SMILES: CC1=CC2=C(C=C[C@H]3N2[C@@H]([C@H](C34C(=O)C5=CC=CC=C5C4=O)C6=CC(=C(C(=C6)OC)OC)OC)C(=O)C7=CC=CC=C7)C=C1
InChI: InChI=1S/C37H31NO6/c1-21-14-15-22-16-17-30-37(35(40)25-12-8-9-13-26(25)36(37)41)31(24-19-28(42-2)34(44-4)29(20-24)43-3)32(38(30)27(22)18-21)33(39)23-10-6-5-7-11-23/h5-20,30-32H,1-4H3/t30-,31-,32+/m1/s1
SMILES: C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O.C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O
InChI: InChI=1S/C21H27NO4.C19H21NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h4-5,12,15-16,19,23-25H,1-3,6-11H2;2-4,14,17,21,23H,1,5-10H2/t15-,16+,19-,20-,21+;14-,17+,18+,19-/m01/s1
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)N(C)CCC4=CC=CC=N4)NC(=O)N(C)CCC5=CC=CC=N5
InChI: InChI=1S/C46H60N8O5/c1-31(2)39(51-45(57)53(5)27-23-35-21-13-15-25-47-35)43(55)49-37(29-33-17-9-7-10-18-33)41-42(59-41)38(30-34-19-11-8-12-20-34)50-44(56)40(32(3)4)52-46(58)54(6)28-24-36-22-14-16-26-48-36/h7-22,25-26,31-32,37-42H,23-24,27-30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t37-,38-,39-,40-,41-,42+/m0/s1
SMILES: C1=CN(C(=O)N=C1N)[C@]2([C@H]([C@@H]([C@H](O2)CO)O)Br)C#N
InChI: InChI=1S/C10H11BrN4O4/c11-8-7(17)5(3-16)19-10(8,4-12)15-2-1-6(13)14-9(15)18/h1-2,5,7-8,16-17H,3H2,(H2,13,14,18)/t5-,7-,8+,10-/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=C(C=C5OC)OC)O)C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)O)Cl
InChI: InChI=1S/C30H26Cl2N2O9/c1-33-27(40)29(31)12-18-16(23(30(29,32)28(33)41)22-19(35)10-15(42-2)11-20(22)43-3)7-8-17-21(18)25(37)34(24(17)36)14-6-4-5-13(9-14)26(38)39/h4-7,9-11,17-18,21,23,35H,8,12H2,1-3H3,(H,38,39)/t17-,18+,21-,23+,29+,30-/m0/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OC)/C3=CSC(=N3)N)SC1)C(=O)O.CC(C)(CCCCN1C(=O)C2=C(NC1=O)N=CN2)O
InChI: InChI=1S/C16H17N5O7S2.C12H18N4O3/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;1-12(2,19)5-3-4-6-16-10(17)8-9(14-7-13-8)15-11(16)18/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);7,19H,3-6H2,1-2H3,(H,13,14)(H,15,18)/b20-9+;/t10-,14-;/m1./s1
SMILES: CC(=O)OC[C@]1(CCC[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2CCC(=C4CC(O3)SC5=CC=CC=C5)SC6=CC=CC=C6)COC(=O)C)C)C
InChI: InChI=1S/C36H44O5S2/c1-24(37)39-22-34(3)18-11-19-35(4)30-17-16-29(42-26-12-7-5-8-13-26)28-20-33(43-27-14-9-6-10-15-27)41-32(21-31(34)35)36(28,30)23-40-25(2)38/h5-10,12-15,30-33H,11,16-23H2,1-4H3/t30-,31+,32-,33?,34-,35-,36+/m1/s1
SMILES: CCOC(=O)N(CCOCCO)[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)OCC6=CC=CC=C6F)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C48H60FN3O12/c1-3-25-62-48-44(51(47(56)60-4-2)21-26-59-27-24-55)30-42(50-63-31-33-15-17-36(18-16-33)52(57)58)39-28-34(11-7-9-22-53)38(13-8-10-23-54)45(46(39)48)40-29-37(19-20-43(40)64-48)61-32-35-12-5-6-14-41(35)49/h3,5-6,12,14-20,28-29,34,38,44-46,53-55H,1,4,7-11,13,21-27,30-32H2,2H3/t34-,38+,44-,45+,46+,48+/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C[C@@H](COCC3=CC=CC=C3Cl)O
InChI: InChI=1S/C19H28ClNO2/c20-19-8-4-3-7-17(19)13-23-14-18(22)12-21-10-9-15-5-1-2-6-16(15)11-21/h3-4,7-8,15-16,18,22H,1-2,5-6,9-14H2/t15-,16+,18-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C3=CCCC[C@H]3[C@H](O2)C4=CN=CC=C4
InChI: InChI=1S/C18H23NO/c1-2-9-16-14(7-1)15-8-3-4-10-17(15)20-18(16)13-6-5-11-19-12-13/h5-7,11-12,15-18H,1-4,8-10H2/t15-,16+,17-,18+/m0/s1
SMILES: CCOC1=CC=CC(=C1)[C@@H]2[C@@H](C(=NC3=C2C(=O)CCC3)C)C(=O)OC[C@H]4CCCO4
InChI: InChI=1S/C24H29NO5/c1-3-28-17-8-4-7-16(13-17)22-21(24(27)30-14-18-9-6-12-29-18)15(2)25-19-10-5-11-20(26)23(19)22/h4,7-8,13,18,21-22H,3,5-6,9-12,14H2,1-2H3/t18-,21-,22-/m1/s1
SMILES: CCCCN(C)C(=O)CC1=CC=C(C=C1)NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2
InChI: InChI=1S/C18H25N3O3S2/c1-3-4-9-21(2)17(22)10-13-5-7-14(8-6-13)19-18-20-15-11-26(23,24)12-16(15)25-18/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,19,20)/t15-,16-/m1/s1
SMILES: CC1=C(C(=C(N1)C(=O)N[C@@H]2CCN(C[C@@H]2OC)C3=NC(=C(S3)C(=O)O)C(=O)NCCOC)Cl)Cl
InChI: InChI=1S/C20H25Cl2N5O6S/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-27(8-11(10)33-3)20-26-15(16(34-20)19(30)31)17(28)23-5-7-32-2/h10-11,24H,4-8H2,1-3H3,(H,23,28)(H,25,29)(H,30,31)/t10-,11+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)CI)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C35H37IO5/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/h1-20,31-35H,21-26H2/t31-,32+,33-,34-,35+/m0/s1
SMILES: CCN(C)C(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C31H31N3O6S2/c1-3-33(2)31(38)39-18-22-19-42-29-25(32-24(35)17-23-15-10-16-41-23)28(36)34(29)26(22)30(37)40-27(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-16,25,27,29H,3,17-19H2,1-2H3,(H,32,35)/t25-,29-/m1/s1
SMILES: CCCCOC(=O)[C@H]1[C@@H](NC(=O)NC1=C)C2=CC(=C(C(=C2)Br)O)OC
InChI: InChI=1S/C17H21BrN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,13-14,21H,2,4-6H2,1,3H3,(H2,19,20,23)/t13-,14+/m1/s1
SMILES: CC1=CC(=C(C=C1)C)OCC(=O)N/N=C\2/C[C@@H]3[C@H]2CC=C3
InChI: InChI=1S/C17H20N2O2/c1-11-6-7-12(2)16(8-11)21-10-17(20)19-18-15-9-13-4-3-5-14(13)15/h3-4,6-8,13-14H,5,9-10H2,1-2H3,(H,19,20)/b18-15-/t13-,14-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)[NH+](C)CC(=O)NC(C)C
InChI: InChI=1S/C16H31N3O2/c1-11(2)17-15(20)10-19(5)13(4)16(21)18-14-9-7-6-8-12(14)3/h11-14H,6-10H2,1-5H3,(H,17,20)(H,18,21)/p+1/t12-,13+,14-/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@@H](C[C@@]2([C@H]1C(=O)CN5CCN(CC5)C6=CC(=NC(=N6)N7CCOCC7)N8CCOCC8)C)O)C
InChI: InChI=1S/C38H54N6O5/c1-25-20-29-28-5-4-26-21-27(45)6-7-37(26,2)35(28)30(46)23-38(29,3)34(25)31(47)24-41-8-10-42(11-9-41)32-22-33(43-12-16-48-17-13-43)40-36(39-32)44-14-18-49-19-15-44/h6-7,21-22,25,28-30,34-35,46H,4-5,8-20,23-24H2,1-3H3/t25-,28+,29+,30-,34-,35-,37+,38+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]3[C@@H]1[C@@H]4C[C@H]3[C@@H]([C@H]4Br)O2
InChI: InChI=1S/C12H17BrO/c1-5-2-3-8-10-7-4-6(9(5)10)11(13)12(7)14-8/h5-12H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@](C1)(/C=C/C2=CC=CC3=C2C=CC(=C3)OC)OC(=O)OC)C(C)C
InChI: InChI=1S/C25H32O4/c1-17(2)23-12-9-18(3)16-25(23,29-24(26)28-5)14-13-19-7-6-8-20-15-21(27-4)10-11-22(19)20/h6-8,10-11,13-15,17-18,23H,9,12,16H2,1-5H3/b14-13+/t18-,23+,25+/m1/s1
SMILES: C[C@]12CC3=C(C=C1CCC4C2=CC[C@@H]([C@H]4C(=O)OC)C(=O)OC)N(N=C3)C5=CC=C(C=C5)F
InChI: InChI=1S/C26H27FN2O4/c1-26-13-15-14-28-29(18-7-5-17(27)6-8-18)22(15)12-16(26)4-9-19-21(26)11-10-20(24(30)32-2)23(19)25(31)33-3/h5-8,11-12,14,19-20,23H,4,9-10,13H2,1-3H3/t19?,20-,23-,26-/m0/s1
SMILES: COC1=C(C2=C(C[C@@H]3[C@]4([C@]2(CCN3)CC5=C(C4)C6=CC=CC=C6N5)O)C=C1)O
InChI: InChI=1S/C23H24N2O3/c1-28-18-7-6-13-10-19-23(27)11-15-14-4-2-3-5-16(14)25-17(15)12-22(23,8-9-24-19)20(13)21(18)26/h2-7,19,24-27H,8-12H2,1H3/t19-,22-,23-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CSC(=N4)NC(=O)C5=CN=CC=C5)CC[C@@H]6[C@@]3(C=CC(=O)N6C)C
InChI: InChI=1S/C28H34N4O2S/c1-27-12-10-20-18(6-9-23-28(20,2)13-11-24(33)32(23)3)19(27)7-8-21(27)22-16-35-26(30-22)31-25(34)17-5-4-14-29-15-17/h4-5,11,13-16,18-21,23H,6-10,12H2,1-3H3,(H,30,31,34)/t18-,19-,20-,21+,23+,27-,28+/m0/s1
SMILES: C[C@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)NC4=CC(=CC=C4)OC
InChI: InChI=1S/C23H22N2O4/c1-14-6-3-11-19-20(14)23(28)25(22(19)27)17-9-4-7-15(12-17)21(26)24-16-8-5-10-18(13-16)29-2/h3-10,12-14,19-20H,11H2,1-2H3,(H,24,26)/t14-,19-,20+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@H]2[C@H]3C(=O)C[C@@H](C=C3NC4=CC=CC=C4N2C(=O)CCC(=O)[O-])C5=CC=CC=C5
InChI: InChI=1S/C31H28N2O6/c1-39-31(38)21-13-11-20(12-14-21)30-29-24(17-22(18-26(29)34)19-7-3-2-4-8-19)32-23-9-5-6-10-25(23)33(30)27(35)15-16-28(36)37/h2-14,17,22,29-30,32H,15-16,18H2,1H3,(H,36,37)/p-1/t22-,29-,30+/m1/s1