EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)NCCCCCCCCCCC(=O)O
InChI: InChI=1S/C47H77NO7/c1-31(2)32-21-26-47(40(52)48-29-17-15-13-11-10-12-14-16-18-37(49)50)28-27-45(8)33(39(32)47)19-20-35-44(7)24-23-36(55-38(51)30-42(3,4)41(53)54)43(5,6)34(44)22-25-46(35,45)9/h32-36,39H,1,10-30H2,2-9H3,(H,48,52)(H,49,50)(H,53,54)/t32-,33+,34-,35+,36-,39+,44-,45+,46+,47-/m0/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C31H24N2O5/c34-29-26-27(22-16-18-25(19-17-22)37-31(36)23-12-6-2-7-13-23)33(24-14-8-3-9-15-24)38-28(26)30(35)32(29)20-21-10-4-1-5-11-21/h1-19,26-28H,20H2/t26-,27-,28+/m1/s1
SMILES: CC(C)C[C@H]1[C@H]2[C@H](C(=O)N(C2=O)C3=CC=CC=C3)ON1C4=CC=CC=C4
InChI: InChI=1S/C21H22N2O3/c1-14(2)13-17-18-19(26-23(17)16-11-7-4-8-12-16)21(25)22(20(18)24)15-9-5-3-6-10-15/h3-12,14,17-19H,13H2,1-2H3/t17-,18-,19+/m0/s1
SMILES: CC(C)OC(=O)[C@H]1[C@@H]([C@@H]([C@H](O1)CNC(=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CNC(=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)[C@H]4[C@@H]([C@@H]([C@H](O4)CN=[N+]=[N-])O)O)O)O)O)O)O)O
InChI: InChI=1S/C27H42N6O17/c1-7(2)46-27(45)23-19(41)14(36)10(50-23)5-31-25(43)21-17(39)12(34)8(48-21)3-29-24(42)20-16(38)13(35)9(47-20)4-30-26(44)22-18(40)15(37)11(49-22)6-32-33-28/h7-23,34-41H,3-6H2,1-2H3,(H,29,42)(H,30,44)(H,31,43)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/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)SC[C@@H]5CC[N+]6=C(N5)N[C@@H](CC6)CSCC(=O)O)C)C
InChI: InChI=1S/C38H63N3O2S2/c1-25(2)7-6-8-26(3)32-11-12-33-31-10-9-27-21-30(13-17-37(27,4)34(31)14-18-38(32,33)5)45-23-29-16-20-41-19-15-28(39-36(41)40-29)22-44-24-35(42)43/h9,25-26,28-34H,6-8,10-24H2,1-5H3,(H2,39,40,42,43)/p+1/t26-,28+,29+,30-,31+,32-,33+,34+,37+,38-/m1/s1
SMILES: C[C@@H]1[C@@H](C(=O)O1)NC(=O)CCC[C@@H](C(=O)OC(=O)C2=CC=CC=C2)NCC3=CC=CC=C3
InChI: InChI=1S/C24H26N2O6/c1-16-21(24(30)31-16)26-20(27)14-8-13-19(25-15-17-9-4-2-5-10-17)23(29)32-22(28)18-11-6-3-7-12-18/h2-7,9-12,16,19,21,25H,8,13-15H2,1H3,(H,26,27)/t16-,19+,21+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=NN=C(S2)NCC3=CC=CO3
InChI: InChI=1S/C17H24N4O2S2/c1-11-5-3-7-14(12(11)2)19-15(22)10-24-17-21-20-16(25-17)18-9-13-6-4-8-23-13/h4,6,8,11-12,14H,3,5,7,9-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,12-,14-/m1/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)COC(=O)/C=C/C3=NC4=CC=CC=C4C=C3
InChI: InChI=1S/C23H26N2O3/c26-22(25-14-13-17-5-1-2-7-19(17)15-25)16-28-23(27)12-11-20-10-9-18-6-3-4-8-21(18)24-20/h3-4,6,8-12,17,19H,1-2,5,7,13-16H2/b12-11+/t17-,19+/m1/s1
SMILES: [B-](N1C=CC=N1)(N2C=CC=N2)N3C=CC=N3.CC(=O)[C@@H]1C[C@@H]2[C]([CH][CH][C@H]1N2C(=O)OCC3=CC=CC=C3)OC.[C-]#[O+].[C-]#[O+].[Mo+2]
InChI: InChI=1S/C18H20NO4.C9H9BN6.2CO.Mo/c1-12(20)14-10-16-17(22-2)9-8-15(14)19(16)18(21)23-11-13-6-4-3-5-7-13;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*1-2;/h3-9,14-16H,10-11H2,1-2H3;1-9H;;;/q;-1;;;+2/t14-,15+,16+;;;;/m0..../s1
SMILES: CCOC(=O)/C=C/C[C@H]([C@@H](C)[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/C28H42O4/c1-5-32-26(31)8-6-7-25(30)18(2)22-11-12-23-21-10-9-19-17-20(29)13-15-27(19,3)24(21)14-16-28(22,23)4/h6,8,17-18,21-25,30H,5,7,9-16H2,1-4H3/b8-6+/t18-,21-,22+,23-,24-,25+,27-,28+/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)C4=CC=CC(=C4)CNC(=O)C)CN(C)C[C@H](C5=CC(=CC=C5)O)O
InChI: InChI=1S/C37H42N2O6/c1-24-35(22-39(3)21-34(43)31-10-6-12-33(42)19-31)44-37(45-36(24)28-15-13-26(23-40)14-16-28)32-11-5-9-30(18-32)29-8-4-7-27(17-29)20-38-25(2)41/h4-19,24,34-37,40,42-43H,20-23H2,1-3H3,(H,38,41)/t24-,34-,35+,36+,37+/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H](O[C@H]1[C@H](C)OCC2=CC=CC=C2)OC)O
InChI: InChI=1S/C15H22O4/c1-10-13(16)15(17-3)19-14(10)11(2)18-9-12-7-5-4-6-8-12/h4-8,10-11,13-16H,9H2,1-3H3/t10-,11+,13+,14-,15-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3Cl)C4CC4)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H21ClN4O7/c1-8(25)28-6-12-14(29-9(2)26)15(30-10(3)27)19(31-12)24-7-21-13-16(20)22-17(11-4-5-11)23-18(13)24/h7,11-12,14-15,19H,4-6H2,1-3H3/t12-,14-,15-,19-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/C(=O)O)CO)O
InChI: InChI=1S/C13H16N2O7/c1-6-10(19)8(5-16)22-12(6)15-4-7(2-3-9(17)18)11(20)14-13(15)21/h2-4,6,8,10,12,16,19H,5H2,1H3,(H,17,18)(H,14,20,21)/b3-2+/t6-,8+,10-,12+/m0/s1
SMILES: C1=CC=C(C=C1)/C=C/[C@@H]2[C@H](C3(C4=CC=CC=C4C2(C5=CC=CC=C53)C#N)C#N)C6=CC=CC=C6
InChI: InChI=1S/C32H22N2/c33-21-31-25-15-7-9-17-27(25)32(22-34,28-18-10-8-16-26(28)31)30(24-13-5-2-6-14-24)29(31)20-19-23-11-3-1-4-12-23/h1-20,29-30H/b20-19+/t29-,30-,31?,32?/m1/s1
SMILES: C[C@H]1C[C@@H]2C=C[C@@H]([C@@H]([C@H]2[C@H](C1)O)CO)C
InChI: InChI=1S/C13H22O2/c1-8-5-10-4-3-9(2)11(7-14)13(10)12(15)6-8/h3-4,8-15H,5-7H2,1-2H3/t8-,9-,10-,11-,12-,13-/m0/s1
SMILES: CCOC(=O)C1=NN([C@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)F)N=O
InChI: InChI=1S/C14H11FN4O5/c1-2-24-14(22)10-9-11(19(16-10)17-23)13(21)18(12(9)20)8-5-3-7(15)4-6-8/h3-6,9,11H,2H2,1H3/t9-,11-/m0/s1
SMILES: CC(C)(C)O[C@H]1CCN2[C@@H]1[C@H]3[C@@H](O2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76
InChI: InChI=1S/C41H48N6O6/c1-41(2,3)52-33-18-19-47-35(33)34-36(53-47)40(51)46-32(22-27-23-42-30-17-11-10-16-29(27)30)38(49)45-31(21-26-14-8-5-9-15-26)37(48)44-28(24-43-39(34)50)20-25-12-6-4-7-13-25/h4-17,23,28,31-36,42H,18-22,24H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)(H,46,51)/t28-,31+,32+,33+,34+,35+,36-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)N([C@@H]3CCCC[C@@H]3S2)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C19H25NOS/c21-19(14-8-2-1-3-9-14)20-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)20/h1-3,8-9,15-18H,4-7,10-13H2/t15-,16-,17-,18+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CCOCC5=CC=C(C=C5)C(F)(F)F)C
InChI: InChI=1S/C25H33F3O5/c1-15-4-9-20-16(2)21(11-13-29-14-17-5-7-18(8-6-17)25(26,27)28)30-22-24(20)19(15)10-12-23(3,31-22)32-33-24/h5-8,15-16,19-22H,4,9-14H2,1-3H3/t15-,16-,19+,20+,21-,22-,23-,24-/m1/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)N2CCC(CC2)N3CCCCC3)C4=COC5=CC=CC=C5C4=O)CCOCCOCCO
InChI: InChI=1S/C33H46N2O8/c1-2-41-33-25(12-18-39-20-21-40-19-17-36)27(28-23-42-29-9-5-4-8-26(29)31(28)37)22-30(43-33)32(38)35-15-10-24(11-16-35)34-13-6-3-7-14-34/h4-5,8-9,22-25,27,33,36H,2-3,6-7,10-21H2,1H3/t25-,27+,33-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=C(C=C5)C=CC6=C(C=CC(=C6)OC)OC)C7=C(C(=CC(=C7)Br)OC)O
InChI: InChI=1S/C40H34BrNO8/c1-20-15-31(43)29-19-28-26(34(36(29)37(20)44)30-17-23(41)18-33(50-4)38(30)45)12-13-27-35(28)40(47)42(39(27)46)24-9-6-21(7-10-24)5-8-22-16-25(48-2)11-14-32(22)49-3/h5-12,14-18,27-28,34-35,45H,13,19H2,1-4H3/t27-,28+,34+,35-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CC=C(C=C5)N)C
InChI: InChI=1S/C44H66FN5O10/c1-12-33-44(8)36(50(41(55)60-44)20-14-13-19-49-23-31(47-24-49)29-15-17-30(46)18-16-29)27(4)34(51)25(2)22-42(6,56-11)38(28(5)37(53)43(7,45)40(54)58-33)59-39-35(52)32(48(9)10)21-26(3)57-39/h15-18,23-28,32-33,35-36,38-39,52H,12-14,19-22,46H2,1-11H3/t25-,26-,27+,28+,32+,33-,35-,36-,38-,39+,42-,43+,44-/m1/s1
SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
InChI: InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23-,24-,25-,27-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@H]5[C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@@H](NC(=O)CCCC/C=C/CC6=CC=C(C=C6)C(=O)O5)C7=CC=CC=C7)O)O)(CO4)OC(=O)C)O)C)O
InChI: InChI=1S/C46H55NO13/c1-25-30-23-46(56)40(38-44(5,39(53)36(51)34(25)43(46,3)4)31(49)22-32-45(38,24-57-32)60-26(2)48)59-41(54)29-20-18-27(19-21-29)14-10-7-6-8-13-17-33(50)47-35(37(52)42(55)58-30)28-15-11-9-12-16-28/h7,9-12,15-16,18-21,30-32,35-38,40,49,51-52,56H,6,8,13-14,17,22-24H2,1-5H3,(H,47,50)/b10-7+/t30-,31-,32+,35-,36+,37+,38-,40-,44+,45-,46+/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@H]5[C@H]([C@@H]([C@@H](CO5)OC(=O)C)O)O)CO)C
InChI: InChI=1S/C34H56O7/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-34(23,19-35)28(25)14-15-33(26,27)5)41-32-31(38)30(37)29(18-39-32)40-22(4)36/h9,20-21,24-32,35,37-38H,6-8,10-19H2,1-5H3/t21-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-/m1/s1
SMILES: CN(C)CCCN(CC1=CC=CC=C1)C(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C20H31N3S/c1-22(2)11-6-12-23(15-16-7-4-3-5-8-16)20(24)21-19-14-17-9-10-18(19)13-17/h3-5,7-8,17-19H,6,9-15H2,1-2H3,(H,21,24)/t17-,18+,19+/m0/s1
SMILES: COC1=C2C[C@H]([C@@H](CC2=C(C=C1)OC)O)NCCCC(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C28H33NO3/c1-31-27-15-16-28(32-2)24-19-26(30)25(18-23(24)27)29-17-9-14-22(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,15-16,22,25-26,29-30H,9,14,17-19H2,1-2H3/t25-,26-/m1/s1
SMILES: C1C[C@H]2[C@@H](C[C@@H]1N2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC(=C4)N
InChI: InChI=1S/C19H21N3O2/c20-13-2-1-3-16(10-13)24-15-7-4-12(5-8-15)19(23)22-18-11-14-6-9-17(18)21-14/h1-5,7-8,10,14,17-18,21H,6,9,11,20H2,(H,22,23)/t14-,17+,18-/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)NC2=CC=CC=C2[N+](=O)[O-])O)O)O
InChI: InChI=1S/C12H16N2O6/c1-6-9(15)10(16)11(17)12(20-6)13-7-4-2-3-5-8(7)14(18)19/h2-6,9-13,15-17H,1H3/t6-,9-,10-,11-,12+/m0/s1
SMILES: C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(C)O)(C(C)(C)O)O
InChI: InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13?,15-,16+,20+/m0/s1
SMILES: C1CC[C@@]2(CCN([C@@H]([C@H]2C1)C3=CC=C(C=C3)F)C(=O)/C=C/C4=CC=CC=C4)O
InChI: InChI=1S/C24H26FNO2/c25-20-12-10-19(11-13-20)23-21-8-4-5-15-24(21,28)16-17-26(23)22(27)14-9-18-6-2-1-3-7-18/h1-3,6-7,9-14,21,23,28H,4-5,8,15-17H2/b14-9+/t21-,23-,24+/m1/s1
SMILES: C1CN(CC[NH+]1C[C@H]2C[C@H]3C[C@@H]2C=C3)S(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C18H23FN2O2S/c19-17-3-5-18(6-4-17)24(22,23)21-9-7-20(8-10-21)13-16-12-14-1-2-15(16)11-14/h1-6,14-16H,7-13H2/p+1/t14-,15+,16-/m1/s1
SMILES: C[C@H]1[C@@H](C(=NO1)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C10H9N3O5/c1-6-10(13(16)17)9(11-18-6)7-2-4-8(5-3-7)12(14)15/h2-6,10H,1H3/t6-,10-/m0/s1
SMILES: CCN(CCCC1=CN=CC=C1)N2[C@@H]3[C@H](C([C@@H](C[C@]([C@@H]([C@H](C(=O)C(C(=O)O[C@@H]([C@]3(OC2=O)C)C)(C)F)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)N)C
InChI: InChI=1S/C40H66FN5O9/c1-13-45(19-15-17-28-16-14-18-43-22-28)46-32-25(4)30(42)23(2)21-38(7,51-12)34(54-35-31(47)29(44(10)11)20-24(3)52-35)26(5)33(48)39(8,41)36(49)53-27(6)40(32,9)55-37(46)50/h14,16,18,22-27,29-32,34-35,47H,13,15,17,19-21,42H2,1-12H3/t23-,24-,25+,26+,27-,29+,30?,31-,32-,34-,35+,38+,39?,40-/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H](C=CC=C1C=C)OC(=O)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C19H18O4/c1-3-16-10-7-11-17(19(16)22-14(2)20)23-18(21)13-12-15-8-5-4-6-9-15/h3-13,17,19H,1H2,2H3/b13-12+/t17-,19-/m1/s1
SMILES: C[C@@H]1CN2[C@H]3CCCC[C@H]3C[C@@H]2[C@H]1C4=CC=CC=C4
InChI: InChI=1S/C18H25N/c1-13-12-19-16-10-6-5-9-15(16)11-17(19)18(13)14-7-3-2-4-8-14/h2-4,7-8,13,15-18H,5-6,9-12H2,1H3/t13-,15+,16+,17-,18-/m1/s1
SMILES: C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](C[C@@H]([C@@H]1CO)[C@@H](CC(C)O)[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C47H84O5Si3/c1-34(2)44(33-51-54(16,17)46(8,9)10)41(28-36(4)49)42-30-37(29-40(43(42)31-48)35(3)32-50-53(14,15)45(5,6)7)52-55(47(11,12)13,38-24-20-18-21-25-38)39-26-22-19-23-27-39/h18-27,34-37,40-44,48-49H,28-33H2,1-17H3/t35-,36?,37-,40+,41-,42-,43-,44-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OCC[Si](C)(C)C)COCC3=CC=CC=C3)O)OC(=O)C
InChI: InChI=1S/C38H57NO18Si/c1-21(40)39-30-27(52-23(3)42)17-38(37(47)48-6,56-34(30)33(54-25(5)44)29(53-24(4)43)20-51-22(2)41)57-35-31(45)28(19-49-18-26-13-11-10-12-14-26)55-36(32(35)46)50-15-16-58(7,8)9/h10-14,27-36,45-46H,15-20H2,1-9H3,(H,39,40)/t27-,28+,29+,30+,31-,32+,33+,34+,35-,36+,38-/m0/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)N=CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)C=P(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C46H37N2O3PS/c49-44-41(47-31-34-19-7-1-8-20-34)45-48(44)42(46(50)51-43(35-21-9-2-10-22-35)36-23-11-3-12-24-36)37(33-53-45)32-52(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-32,41,43,45H,33H2/t41-,45-/m1/s1
SMILES: CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)CC5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)O)C(=O)O
InChI: InChI=1S/C30H40O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,22-23,34,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17?,22-,23+,26+,27+,28+,29-,30-/m1/s1
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@@]4([C@@H]([C@H]2O1)ON([C@@H]4C(=O)O3)CC5=CC=C(C=C5)C=CCO[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCCCC
InChI: InChI=1S/C45H68N2O15/c1-6-8-10-20-44(21-11-9-7-2)60-36-30-23-45(42(55)46-29(25-48)18-19-32(50)59-43(3,4)5)38(40(54)57-30)47(62-39(45)37(36)61-44)24-28-16-14-27(15-17-28)13-12-22-56-41-35(53)34(52)33(51)31(26-49)58-41/h12-17,29-31,33-39,41,48-49,51-53H,6-11,18-26H2,1-5H3,(H,46,55)/t29-,30+,31+,33-,34-,35+,36-,37-,38+,39+,41-,45+/m0/s1
SMILES: C1=CC=C(C=C1)CN2[C@H]([C@@H](C(=O)O2)O)C3=CC=CC=C3
InChI: InChI=1S/C16H15NO3/c18-15-14(13-9-5-2-6-10-13)17(20-16(15)19)11-12-7-3-1-4-8-12/h1-10,14-15,18H,11H2/t14-,15-/m0/s1
SMILES: C=CCN(C1CCCCC1)C2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C19H27N5O4/c1-2-8-23(12-6-4-3-5-7-12)17-14-18(21-10-20-17)24(11-22-14)19-16(27)15(26)13(9-25)28-19/h2,10-13,15-16,19,25-27H,1,3-9H2/t13-,15-,16-,19-/m1/s1
SMILES: CC1=CC2=C(C=C1)N=C(C=C2C(=O)[O-])C3=CC=C(C=C3)N4C(=O)[C@@H]5CCCC[C@@H]5C4=O
InChI: InChI=1S/C25H22N2O4/c1-14-6-11-21-19(12-14)20(25(30)31)13-22(26-21)15-7-9-16(10-8-15)27-23(28)17-4-2-3-5-18(17)24(27)29/h6-13,17-18H,2-5H2,1H3,(H,30,31)/p-1/t17-,18+
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=CC=CC=C5[N+](=O)[O-]
InChI: InChI=1S/C25H20ClN3O6S/c26-22-20(36-19-11-4-3-10-18(19)29(34)35)12-16-21(22)14-7-5-8-15(25(30)31)24(14)27-23(16)13-6-1-2-9-17(13)28(32)33/h1-11,16,20-23,27H,12H2,(H,30,31)/t16-,20+,21-,22+,23+/m1/s1
SMILES: CS(=O)(=O)N1[C@H]2C[C@@H]([C@@]1(C(F)(F)F)C(F)(F)Cl)C=C2
InChI: InChI=1S/C9H9ClF5NO2S/c1-19(17,18)16-6-3-2-5(4-6)7(16,8(10,11)12)9(13,14)15/h2-3,5-6H,4H2,1H3/t5-,6+,7-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)O)C)C
InChI: InChI=1S/C54H76O6/c1-37(2)16-15-17-38(3)45-26-27-46-44-25-24-42-32-43(28-30-53(42,4)47(44)29-31-54(45,46)5)59-52-49(55)51(58-35-41-22-13-8-14-23-41)50(57-34-40-20-11-7-12-21-40)48(60-52)36-56-33-39-18-9-6-10-19-39/h6-14,18-23,37-38,42-52,55H,15-17,24-36H2,1-5H3/t38-,42+,43+,44+,45-,46+,47+,48-,49+,50-,51-,52+,53+,54-/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=C4CNC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)CN6CC7(CC6CC(C7)(C)C)C
InChI: InChI=1S/C43H45F5N2O4/c1-24-32(20-50-23-43(4)18-30(50)17-42(2,3)22-43)53-41(54-39(24)27-11-9-25(21-51)10-12-27)28-15-13-26(14-16-28)31-8-6-5-7-29(31)19-49-40(52)33-34(44)36(46)38(48)37(47)35(33)45/h5-16,24,30,32,39,41,51H,17-23H2,1-4H3,(H,49,52)/t24-,30?,32+,39+,41+,43?/m1/s1
SMILES: CC1=CC(=O)[C@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C/C=C(C)C)C
InChI: InChI=1S/C25H34O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,15,17,20-22,24H,10-12,14H2,1-5H3/b8-6+,19-9-/t17-,20+,21+,22-,24+,25+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S[C@H]4C[C@H](N(C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C6=CSC(=N6)N)OC(=O)OCC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C39H35N7O14S2/c1-21(60-39(50)59-19-24-6-12-27(13-7-24)46(55)56)33-31-15-32(34(43(31)35(33)47)36(48)57-17-22-2-8-25(9-3-22)44(51)52)62-28-14-30(29-20-61-37(40)41-29)42(16-28)38(49)58-18-23-4-10-26(11-5-23)45(53)54/h2-13,20-21,28,30-31,33H,14-19H2,1H3,(H2,40,41)/t21-,28+,30+,31-,33-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)/C(=C/2\CC[C@@]3(CCCC[C@H]3C2)C)/[N+]#[C-]
InChI: InChI=1S/C20H25NO2S/c1-15-7-9-18(10-8-15)24(22,23)19(21-3)16-11-13-20(2)12-5-4-6-17(20)14-16/h7-10,17H,4-6,11-14H2,1-2H3/b19-16+/t17-,20-/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@H]([C@H]2CC(=O)NCC3=CC4=C(C=C3)OCO4)O)(C)CO)OC(=O)NCC=C
InChI: InChI=1S/C27H38N2O7/c1-4-11-28-25(33)36-23-9-10-26(2)18(19(31)6-8-22(26)27(23,3)15-30)13-24(32)29-14-17-5-7-20-21(12-17)35-16-34-20/h4-5,7,12,18-19,22-23,30-31H,1,6,8-11,13-16H2,2-3H3,(H,28,33)(H,29,32)/t18-,19-,22+,23-,26+,27+/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OCC6=CC=CC=C6F)CCCCO)CCCCO)N(CC7=CC=CC8=CC=CC=C87)C(=O)CCC9CCCC9
InChI: InChI=1S/C58H71FN2O8/c1-2-33-67-58-53(61(54(64)30-27-40-16-3-4-17-40)38-43-22-15-21-41-18-5-7-23-46(41)43)37-51(60-69-55-26-11-14-34-65-55)48-35-42(19-9-12-31-62)47(24-10-13-32-63)56(57(48)58)49-36-45(28-29-52(49)68-58)66-39-44-20-6-8-25-50(44)59/h2,5-8,15,18,20-23,25,28-29,35-36,40,42,47,53,55-57,62-63H,1,3-4,9-14,16-17,19,24,26-27,30-34,37-39H2/t42-,47+,53-,55?,56+,57+,58+/m0/s1
SMILES: C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC3=C(C(=CC(=C3)C(=O)OC)O)O)CCC=C2C)C
InChI: InChI=1S/C23H32O4/c1-14-7-6-8-19-22(14,3)10-9-15(2)23(19,4)13-17-11-16(21(26)27-5)12-18(24)20(17)25/h7,11-12,15,19,24-25H,6,8-10,13H2,1-5H3/t15-,19+,22-,23+/m0/s1
SMILES: CC1=C[C@@]2(C[C@H]([C@]3([C@@]2([C@@H]1C(=O)C3)O)C)C4=CC=CC=C4)C
InChI: InChI=1S/C19H22O2/c1-12-9-17(2)10-14(13-7-5-4-6-8-13)18(3)11-15(20)16(12)19(17,18)21/h4-9,14,16,21H,10-11H2,1-3H3/t14-,16-,17+,18-,19-/m0/s1
SMILES: CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)C
InChI: InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
SMILES: C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C9H13N2O4/c12-4-6-7(13)8(14)9(15-6)11-3-1-2-10-5-11/h1-3,5-9,12-14H,4H2/q+1/t6-,7-,8-,9-/m1/s1
SMILES: CC1=C2[C@@H]([C@]3(C(=NC(=O)[C@]3(CC2=NN1C4=CC=CC=C4)C#N)N)C#N)C5=CC=CC=C5
InChI: InChI=1S/C24H18N6O/c1-15-19-18(29-30(15)17-10-6-3-7-11-17)12-23(13-25)22(31)28-21(27)24(23,14-26)20(19)16-8-4-2-5-9-16/h2-11,20H,12H2,1H3,(H2,27,28,31)/t20-,23-,24-/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)C[NH+]2CC[C@]3(CCCC[C@@H]3[C@@H]2C4=CC=C(C=C4)OC)O
InChI: InChI=1S/C25H32N2O3/c1-18-6-10-20(11-7-18)26-23(28)17-27-16-15-25(29)14-4-3-5-22(25)24(27)19-8-12-21(30-2)13-9-19/h6-13,22,24,29H,3-5,14-17H2,1-2H3,(H,26,28)/p+1/t22-,24+,25+/m1/s1
SMILES: CC=C=CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)CS(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H26O4S/c1-4-5-11-19(22)25-18-14-16-12-13-21(18,20(16,2)3)15-26(23,24)17-9-7-6-8-10-17/h4,6-11,16,18H,12-15H2,1-3H3/t5?,16-,18-,21-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OCCCC(=O)O)OC(=O)C
InChI: InChI=1S/C37H43NO15/c1-20(39)38-33-30(50-22(3)41)17-37(49-16-10-15-32(44)45,53-35(33)34(52-24(5)43)31(51-23(4)42)19-47-21(2)40)36(46)48-18-29-27-13-8-6-11-25(27)26-12-7-9-14-28(26)29/h6-9,11-14,29-31,33-35H,10,15-19H2,1-5H3,(H,38,39)(H,44,45)/t30-,31+,33+,34+,35+,37+/m0/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)F)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/C43H64BFN6O11/c1-22(2)35(49-38(57)28(14-16-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-17-9-12-29(51)39(58)48-32(15-13-24-10-8-11-26(45)18-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h8,10-11,18,22-23,25,27-32,35-36H,9,12-17,19-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t25-,27-,28-,29-,30-,31-,32-,35-,36-,43+/m0/s1
SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]3C4=CC=CC=C4[C@H]2N3CC5=CC=CC=C5
InChI: InChI=1S/C20H18N2O2/c1-21-19(23)15-16(20(21)24)18-14-10-6-5-9-13(14)17(15)22(18)11-12-7-3-2-4-8-12/h2-10,15-18H,11H2,1H3/t15-,16+,17-,18+
SMILES: CC1=C(C2=CC=CC=C2N1)[C@@H]3[C@H](C3(C)C)CCNC(=O)C4=CC=CO4
InChI: InChI=1S/C21H24N2O2/c1-13-18(14-7-4-5-8-16(14)23-13)19-15(21(19,2)3)10-11-22-20(24)17-9-6-12-25-17/h4-9,12,15,19,23H,10-11H2,1-3H3,(H,22,24)/t15-,19+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)/C=C/C2=CC=CC=C2OC
InChI: InChI=1S/C20H27NO4/c1-14-7-6-9-17(15(14)2)21-19(22)13-25-20(23)12-11-16-8-4-5-10-18(16)24-3/h4-5,8,10-12,14-15,17H,6-7,9,13H2,1-3H3,(H,21,22)/b12-11+/t14-,15-,17-/m1/s1
SMILES: C[C@@H]1[C@@H](C[C@@H](C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O
InChI: InChI=1S/C15H22O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(18)15(3,4)19-13/h5-6,9,12,14,16-18H,7H2,1-4H3/t9-,12+,14-/m0/s1
SMILES: CC1([C@@H]([C@@H](C2=C(O1)C=CC(=C2)C(C(F)(F)F)(F)F)N3CCCCC3=O)O)C
InChI: InChI=1S/C18H20F5NO3/c1-16(2)15(26)14(24-8-4-3-5-13(24)25)11-9-10(6-7-12(11)27-16)17(19,20)18(21,22)23/h6-7,9,14-15,26H,3-5,8H2,1-2H3/t14-,15-/m1/s1
SMILES: C[C@@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH+](C)CC4=CC=CC=C4)C
InChI: InChI=1S/C23H31NO2/c1-16-8-7-11-23(2)13-21-18(12-20(16)23)19(22(25)26-21)15-24(3)14-17-9-5-4-6-10-17/h4-6,9-10,12,16,18-19,21H,7-8,11,13-15H2,1-3H3/p+1/t16-,18-,19+,21-,23-/m1/s1
SMILES: COC1=C(C(=CC(=C1)C=O)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCC3=CC4=CC=CC=C4N3)C(=O)C5=CC6=CC=CC=C6OC5=O)C(=O)NCCO
InChI: InChI=1S/C37H34IN3O9/c1-48-32-15-21(20-43)14-27(38)34(32)49-31-19-24(35(45)39-11-13-42)18-29(33(31)44)41(12-10-25-16-22-6-2-4-8-28(22)40-25)36(46)26-17-23-7-3-5-9-30(23)50-37(26)47/h2-9,14-17,19-20,29,31,33,40,42,44H,10-13,18H2,1H3,(H,39,45)/t29-,31+,33+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@H]2[C@@H](O2)C3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C15H11NO4/c17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19/h1-9,14-15H/t14-,15-/m0/s1
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4N=O)OC)OC)OC)OC
InChI: InChI=1S/C29H39N3O5/c1-6-18-17-31-9-7-19-13-26(34-2)28(36-4)15-22(19)24(31)11-21(18)12-25-23-16-29(37-5)27(35-3)14-20(23)8-10-32(25)30-33/h13-16,18,21,24-25H,6-12,17H2,1-5H3/t18-,21+,24-,25+/m0/s1
SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=C/OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C
InChI: InChI=1S/C21H34O6/c1-12-7-6-8-21(4,5)15(12)9-13(2)14(3)11-26-20-19(25)18(24)17(23)16(10-22)27-20/h9,11,16-20,22-25H,6-8,10H2,1-5H3/b13-9+,14-11+/t16-,17-,18+,19-,20?/m1/s1
SMILES: C[C@@H]1[C@@H]([C@H](OCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)C2=CC3=C(C=C2)SC(=N3)C)/Cl)C)O
InChI: InChI=1S/C26H34ClNO6S/c1-14-24(31)15(2)33-11-10-18(27)7-8-20(17-6-9-21-19(12-17)28-16(3)35-21)34-23(30)13-22(29)26(4,5)25(14)32/h6-7,9,12,14-15,20,22,24,29,31H,8,10-11,13H2,1-5H3/b18-7+/t14-,15-,20+,22+,24+/m1/s1
SMILES: CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C5=CC=CC(=C5)C
InChI: InChI=1S/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14,21-22,24H,5,7,9-13,15-17H2,1-3H3/p+1/t21-,22-,24-,26-/m1/s1
SMILES: C[C@H](CCC(=O)C1=CC=CC=C1)[C@H]2CC[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3C(=O)CC5[C@@]4(CCC(=O)C5)C)C
InChI: InChI=1S/C30H38O4/c1-18(9-12-25(32)19-7-5-4-6-8-19)22-10-11-23-28-24(17-27(34)30(22,23)3)29(2)14-13-21(31)15-20(29)16-26(28)33/h4-8,18,20,22-24,28H,9-17H2,1-3H3/t18-,20?,22-,23+,24+,28+,29+,30-/m1/s1
SMILES: C[C@@H]1[C@H](N([C@@H](C2=C(N1)CNC2=O)C3=CC=CC=C3OC)C(=O)CCC4=CC=CC=N4)C
InChI: InChI=1S/C24H28N4O3/c1-15-16(2)28(21(29)12-11-17-8-6-7-13-25-17)23(18-9-4-5-10-20(18)31-3)22-19(27-15)14-26-24(22)30/h4-10,13,15-16,23,27H,11-12,14H2,1-3H3,(H,26,30)/t15-,16-,23-/m1/s1
SMILES: CCC1=CC=CC=C1NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C19H24N2O3/c1-2-13-7-3-6-10-16(13)20-17(22)11-12-21-18(23)14-8-4-5-9-15(14)19(21)24/h3,6-7,10,14-15H,2,4-5,8-9,11-12H2,1H3,(H,20,22)/t14-,15+
SMILES: CO[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)OCOCC2=CC=CC=C2)OCOCC3=CC=CC=C3
InChI: InChI=1S/C23H30O8/c1-26-23-22(30-16-28-14-18-10-6-3-7-11-18)21(20(25)19(12-24)31-23)29-15-27-13-17-8-4-2-5-9-17/h2-11,19-25H,12-16H2,1H3/t19-,20-,21-,22+,23+/m1/s1