EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CC2CCC1[C@@H]([C@@H]2C(=O)[O-])C(=O)NCC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C18H21NO5/c20-17(15-11-2-4-12(5-3-11)16(15)18(21)22)19-8-10-1-6-13-14(7-10)24-9-23-13/h1,6-7,11-12,15-16H,2-5,8-9H2,(H,19,20)(H,21,22)/p-1/t11?,12?,15-,16+/m0/s1
SMILES: CC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@@H]([NH2+]3)CCC(=O)[O-])C(=O)N(C4=O)C5CCCCC5)C(=O)N2
InChI: InChI=1S/C23H27N3O5/c1-12-6-5-9-14-19(12)24-22(31)23(14)18-17(15(25-23)10-11-16(27)28)20(29)26(21(18)30)13-7-3-2-4-8-13/h5-6,9,13,15,17-18,25H,2-4,7-8,10-11H2,1H3,(H,24,31)(H,27,28)/t15-,17+,18-,23-/m0/s1
SMILES: CCOC(=O)C1=C(C2[C@H]3[C@@H](C1([C@@H]4[C@H]2C(=O)N(C4=O)C5=CC=CC=C5[N+](=O)[O-])C)C(=O)N(C3=O)C6=CC=CC=C6[N+](=O)[O-])C
InChI: InChI=1S/C29H24N4O10/c1-4-43-28(38)21-13(2)18-19-22(26(36)30(24(19)34)14-9-5-7-11-16(14)32(39)40)29(21,3)23-20(18)25(35)31(27(23)37)15-10-6-8-12-17(15)33(41)42/h5-12,18-20,22-23H,4H2,1-3H3/t18?,19-,20-,22+,23+,29?/m0/s1
SMILES: C1=CC=C2C(=C1)SC(S2)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=NC4=O)N)CO)O
InChI: InChI=1S/C16H17N3O5S2/c17-11-5-6-19(15(22)18-11)14-13(12(21)8(7-20)23-14)24-16-25-9-3-1-2-4-10(9)26-16/h1-6,8,12-14,16,20-21H,7H2,(H2,17,18,22)/t8-,12-,13-,14-/m1/s1
SMILES: CN1C[C@@H](CC2C1CC3=CNC4=CC=CC2=C34)C(=O)N[C@@H]5CCC[C@@H]5O
InChI: InChI=1S/C21H27N3O2/c1-24-11-13(21(26)23-16-5-3-7-19(16)25)8-15-14-4-2-6-17-20(14)12(10-22-17)9-18(15)24/h2,4,6,10,13,15-16,18-19,22,25H,3,5,7-9,11H2,1H3,(H,23,26)/t13-,15?,16-,18?,19+/m1/s1
SMILES: C1CC[C@]2(CCN(C[C@H]2C1)CCC3=CC=CC=C3)C4=CC(=CC=C4)O
InChI: InChI=1S/C23H29NO/c25-22-11-6-10-20(17-22)23-13-5-4-9-21(23)18-24(16-14-23)15-12-19-7-2-1-3-8-19/h1-3,6-8,10-11,17,21,25H,4-5,9,12-16,18H2/t21-,23+/m1/s1
SMILES: C=CCCN1C[C@H]([C@@H]([C@H]1/C=C\C2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C30H33NO2/c1-2-3-21-31-22-29(32-23-26-15-9-5-10-16-26)30(33-24-27-17-11-6-12-18-27)28(31)20-19-25-13-7-4-8-14-25/h2,4-20,28-30H,1,3,21-24H2/b20-19-/t28-,29-,30-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=C3[C@H](CCC2)C/C=C/4\CC[C@@H](C4(C)C)[C@H](C3=O)OCOC
InChI: InChI=1S/C28H38O7S/c1-19-8-13-22(14-9-19)36(30,31)35-17-16-33-24-7-5-6-20-10-11-21-12-15-23(28(21,2)3)27(34-18-32-4)26(29)25(20)24/h8-9,11,13-14,20,23,27H,5-7,10,12,15-18H2,1-4H3/b21-11+/t20-,23-,27-/m1/s1
SMILES: CC(C)(C)C1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=C(C=C3OC)OC)OC
InChI: InChI=1S/C26H30N4O3/c1-25(2,3)15-7-8-16-17(9-15)23(26(13-28,14-29)24(30)19(16)12-27)18-10-21(32-5)22(33-6)11-20(18)31-4/h8,10-11,15,17,23H,7,9,30H2,1-6H3/t15?,17-,23-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(C/C(=N/O)/C(=O)C4(C)C)C
InChI: InChI=1S/C21H29NO3/c1-19(2)16-7-5-12-13-6-8-17(23)20(13,3)10-9-14(12)21(16,4)11-15(22-25)18(19)24/h7,12-14,25H,5-6,8-11H2,1-4H3/b22-15-/t12-,13-,14-,20-,21+/m0/s1
SMILES: CCC(=O)N1[C@H]2CCCC[C@@H]2NC(=O)[C@@H]1CC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C19H24FN3O3/c1-2-18(25)23-15-6-4-3-5-14(15)22-19(26)16(23)11-17(24)21-13-9-7-12(20)8-10-13/h7-10,14-16H,2-6,11H2,1H3,(H,21,24)(H,22,26)/t14-,15-,16-/m0/s1
SMILES: CCC(=O)[C@@H](C)[C@H]([C@H](C)C[C@@H](C)[C@@H]1[C@@H](C[C@H](/C=C/[C@@H](CCC/C=C(/[C@@H]2C(=CC[C@@](O2)(CC(=O)O1)O)C)\C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O)OC(=O)N)C)C)O
InChI: InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/b16-15+,24-13+/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1
SMILES: CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OCCC6=CC=CC=C6NC(=O)NC)\C)C
InChI: InChI=1S/C42H58N2O9/c1-7-35-25(2)17-19-41(53-35)23-32-22-31(52-41)16-15-27(4)37(49-20-18-29-12-8-9-14-34(29)44-40(47)43-6)26(3)11-10-13-30-24-50-38-36(45)28(5)21-33(39(46)51-32)42(30,38)48/h8-15,21,25-26,31-33,35-38,45,48H,7,16-20,22-24H2,1-6H3,(H2,43,44,47)/b11-10+,27-15+,30-13+/t25-,26-,31+,32-,33-,35+,36+,37+,38+,41+,42+/m0/s1
SMILES: COC(=O)[C@@H]1C[C@@H](N[C@@H]1C2=CC3=CC=CC=C3C=C2)C(=O)OC
InChI: InChI=1S/C18H19NO4/c1-22-17(20)14-10-15(18(21)23-2)19-16(14)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14-16,19H,10H2,1-2H3/t14-,15-,16-/m1/s1
SMILES: CCCCOC1=C(C=CC(=C1)OC)[C@H]2[C@H]3CCCC=C3C(C(=N)C2C#N)(C#N)C#N
InChI: InChI=1S/C24H26N4O2/c1-3-4-11-30-21-12-16(29-2)9-10-18(21)22-17-7-5-6-8-20(17)24(14-26,15-27)23(28)19(22)13-25/h8-10,12,17,19,22,28H,3-7,11H2,1-2H3/t17-,19?,22+/m0/s1
SMILES: CC(C)C1=CC2=CC[C@@H]3[C@@]([C@@H]2CC1)(CCC[C@@]3(C)C(=O)[O-])C
InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17-,19-,20-/m1/s1
SMILES: COC1=CC=CC=C1N2C(=O)C3=C(N=C(C=C3C4=CC=CO4)C5=CC=CC=C5F)N(C2=S)[C@H]6[C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9
InChI: InChI=1S/C50H36FN3O10S/c1-59-39-25-14-13-24-37(39)53-45(55)41-34(38-26-15-27-60-38)28-36(33-22-11-12-23-35(33)51)52-44(41)54(50(53)65)46-43(64-49(58)32-20-9-4-10-21-32)42(63-48(57)31-18-7-3-8-19-31)40(62-46)29-61-47(56)30-16-5-2-6-17-30/h2-28,40,42-43,46H,29H2,1H3/t40-,42-,43+,46-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@]1(C)CC#CO[Si](C(C)C)(C(C)C)C(C)C)CC=C
InChI: InChI=1S/C23H42OSi/c1-10-13-22-15-11-14-21(8)23(22,9)16-12-17-24-25(18(2)3,19(4)5)20(6)7/h10,18-22H,1,11,13-16H2,2-9H3/t21-,22-,23+/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)C4=CC=CC(=C4)CNC(=O)OCC=C)CN5CCC[C@H]5COC
InChI: InChI=1S/C36H44N2O6/c1-4-18-42-36(40)37-21-27-8-5-9-29(19-27)30-10-6-11-31(20-30)35-43-33(22-38-17-7-12-32(38)24-41-3)25(2)34(44-35)28-15-13-26(23-39)14-16-28/h4-6,8-11,13-16,19-20,25,32-35,39H,1,7,12,17-18,21-24H2,2-3H3,(H,37,40)/t25-,32-,33+,34+,35+/m0/s1
SMILES: C[N+]1(C[C@@H]2[C@H](C1)OC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)C
InChI: InChI=1S/C19H22NO2/c1-20(2)13-17-18(14-20)22-19(21-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/q+1/t17-,18+
SMILES: C[C@H]1CC(=C[C@@H]([C@@H]1CN(C2CCCCC2)S(=O)(=O)C3=CC=C(C=C3)N)C)C
InChI: InChI=1S/C22H34N2O2S/c1-16-13-17(2)22(18(3)14-16)15-24(20-7-5-4-6-8-20)27(25,26)21-11-9-19(23)10-12-21/h9-13,17-18,20,22H,4-8,14-15,23H2,1-3H3/t17-,18-,22-/m0/s1
SMILES: C[C@@]1\2CC[C@@H]([C@H]([C@@H]1C/C2=C\CCC(=O)O)C#CC(C3CCCCC3)O)O
InChI: InChI=1S/C22H32O4/c1-22-13-12-20(24)17(10-11-19(23)15-6-3-2-4-7-15)18(22)14-16(22)8-5-9-21(25)26/h8,15,17-20,23-24H,2-7,9,12-14H2,1H3,(H,25,26)/b16-8+/t17-,18-,19?,20-,22-/m0/s1
SMILES: CC(C)C1=NC2=C(C=NN2C(C)C)C(=C1)C(=O)N3CC[C@@H]4CCCC[C@H]4C3
InChI: InChI=1S/C22H32N4O/c1-14(2)20-11-18(19-12-23-26(15(3)4)21(19)24-20)22(27)25-10-9-16-7-5-6-8-17(16)13-25/h11-12,14-17H,5-10,13H2,1-4H3/t16-,17-/m0/s1
SMILES: C[C@@]12C[C@@H]([C@@]([C@H]1O)(C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C)Br
InChI: InChI=1S/C21H21BrO/c1-20-13-16(22)21(2,19(20)23)18(15-11-7-4-8-12-15)17(20)14-9-5-3-6-10-14/h3-12,16,19,23H,13H2,1-2H3/t16-,19-,20-,21+/m0/s1
SMILES: CC1=C(OC(=C(C1=O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CCC=C(C)C)OC(=O)[C@@H](CC(C)C)OC(=O)C)C)OC)C
InChI: InChI=1S/C36H54O7/c1-21(2)13-12-17-36(10)30-15-14-23(5)28(20-27-32(38)24(6)25(7)41-34(27)40-11)35(30,9)18-16-31(36)43-33(39)29(19-22(3)4)42-26(8)37/h13,22,28-31H,5,12,14-20H2,1-4,6-11H3/t28-,29-,30-,31+,35-,36+/m1/s1
SMILES: C1CCCCOC(=O)N(C/C=C\CCC1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O
InChI: InChI=1S/C29H42N2O7/c32-25(20-31-16-11-6-4-2-1-3-5-7-12-17-36-29(31)34)24(19-22-13-9-8-10-14-22)30-28(33)38-26-21-37-27-23(26)15-18-35-27/h6,8-11,13-14,23-27,32H,1-5,7,12,15-21H2,(H,30,33)/b11-6-/t23-,24-,25+,26-,27+/m0/s1
SMILES: C[C@H]1CC[C@@]23COC(=O)C2=C[C@H](C[C@H]3[C@]1(C)CCC4=CC(=O)OC4)O
InChI: InChI=1S/C20H26O5/c1-12-3-6-20-11-25-18(23)15(20)8-14(21)9-16(20)19(12,2)5-4-13-7-17(22)24-10-13/h7-8,12,14,16,21H,3-6,9-11H2,1-2H3/t12-,14+,16-,19+,20+/m0/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=CC=C2C(=O)O[C@@H]3CC(=C[C@@H]4[C@H]3OC(O4)(C5CC5)C6CC6)C(=O)N7CCC[C@@H]7C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)C
InChI: InChI=1S/C44H56N2O13/c1-42(2,3)58-35(49)19-17-29(23-47)45-38(50)31-11-8-20-46(31)39(51)26-21-32(36-33(22-26)57-44(59-36,27-13-14-27)28-15-16-28)55-40(52)30-10-7-6-9-25(30)12-18-34(48)56-37-41(53)54-24-43(37,4)5/h6-7,9-10,12,18,22,27-29,31-33,36-37,47H,8,11,13-17,19-21,23-24H2,1-5H3,(H,45,50)/t29-,31+,32+,33+,36-,37-/m0/s1
SMILES: CC[N+]1(CC[C@@]23C=C[C@H](C[C@H]2OC4=C(C=CC(=C34)C1)OC)O)C
InChI: InChI=1S/C19H26NO3/c1-4-20(2)10-9-19-8-7-14(21)11-16(19)23-18-15(22-3)6-5-13(12-20)17(18)19/h5-8,14,16,21H,4,9-12H2,1-3H3/q+1/t14-,16-,19+,20?/m1/s1
SMILES: CCOP(=O)(C([C@H]1[C@H]([C@@H]([C@@H](N1)CO)O)O)(F)F)O
InChI: InChI=1S/C8H16F2NO6P/c1-2-17-18(15,16)8(9,10)7-6(14)5(13)4(3-12)11-7/h4-7,11-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6-,7+/m0/s1
SMILES: CC(C)(C)C(=O)/C=C/C1=NO[C@@H]([C@H]1C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C22H23NO2/c1-22(2,3)19(24)15-14-18-20(16-10-6-4-7-11-16)21(25-23-18)17-12-8-5-9-13-17/h4-15,20-21H,1-3H3/b15-14+/t20-,21+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3
InChI: InChI=1S/C22H25NO4/c1-16-7-5-6-10-20(16)23-21(24)15-26-22(25)17-11-13-19(14-12-17)27-18-8-3-2-4-9-18/h2-4,8-9,11-14,16,20H,5-7,10,15H2,1H3,(H,23,24)/t16-,20+/m1/s1
SMILES: C[C@H]1C[C@@H]2[C@](CCC(=O)N2C)([C@@H]3C1[C@@H]4C[C@@H](C[C@]4(CC3)C)OC5=NC=CN=C5)C
InChI: InChI=1S/C24H35N3O2/c1-15-11-19-24(3,8-6-21(28)27(19)4)17-5-7-23(2)13-16(12-18(23)22(15)17)29-20-14-25-9-10-26-20/h9-10,14-19,22H,5-8,11-13H2,1-4H3/t15-,16-,17-,18-,19+,22?,23+,24+/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@H]2C1)C(=O)CSC3=NN=C(N3C4CC4)C5=CC=CC=C5F
InChI: InChI=1S/C22H27FN4OS/c23-19-8-4-3-7-18(19)21-24-25-22(27(21)17-9-10-17)29-14-20(28)26-12-11-15-5-1-2-6-16(15)13-26/h3-4,7-8,15-17H,1-2,5-6,9-14H2/t15-,16-/m1/s1
SMILES: CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)NS(=O)(=O)C8=CN=CC=C8
InChI: InChI=1S/C45H54N8O9S2/c1-27(2)47-43-49-37(26-63-43)36-22-39(33-18-17-30(60-3)20-35(33)48-36)61-31-21-38-40(54)51-45(42(56)52-64(58,59)32-15-11-19-46-24-32)23-28(45)12-7-5-4-6-8-16-34(41(55)53(38)25-31)50-44(57)62-29-13-9-10-14-29/h7,11-12,15,17-20,22,24,26-29,31,34,38H,4-6,8-10,13-14,16,21,23,25H2,1-3H3,(H,47,49)(H,50,57)(H,51,54)(H,52,56)/b12-7-/t28-,31-,34+,38+,45-/m1/s1
SMILES: CCOC1=CC=C(C=C1)NC(=O)[C@H]2[C@@H](C2(C)C)C=C(Cl)Cl
InChI: InChI=1S/C16H19Cl2NO2/c1-4-21-11-7-5-10(6-8-11)19-15(20)14-12(9-13(17)18)16(14,2)3/h5-9,12,14H,4H2,1-3H3,(H,19,20)/t12-,14+/m0/s1
SMILES: CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@@]6(C[C@H]7CN(CCCC8=C6NC9=CC=CC=C89)C[C@@H]1[C@H]7CCCC1)C(=O)OC)OC)C
InChI: InChI=1S/C49H62N4O8/c1-7-46-19-13-22-53-23-20-47(41(46)53)35-24-36(39(58-4)25-38(35)51(3)42(47)49(57,45(56)60-6)43(46)61-29(2)54)48(44(55)59-5)26-31-28-52(27-30-14-8-9-15-32(30)31)21-12-17-34-33-16-10-11-18-37(33)50-40(34)48/h10-11,13,16,18-19,24-25,30-32,41-43,50,57H,7-9,12,14-15,17,20-23,26-28H2,1-6H3/t30-,31+,32-,41+,42-,43-,46-,47-,48-,49+/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]1Cl)C/C=C\CCCC(=O)O)COC2=CC(=CC(=C2)Cl)Cl)O
InChI: InChI=1S/C19H23Cl3O4/c20-12-7-13(21)9-14(8-12)26-11-16-15(17(22)10-18(16)23)5-3-1-2-4-6-19(24)25/h1,3,7-9,15-18,23H,2,4-6,10-11H2,(H,24,25)/b3-1-/t15-,16-,17-,18-/m1/s1
SMILES: C[C@@H]([C@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)NC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC(=CC=C5)C=CCO[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)OCO4)O
InChI: InChI=1S/C39H55N3O17/c1-19(45)26(34(50)40-22(16-43)10-11-25(46)58-38(2,3)4)41-37(52)39-14-23-30-31(55-18-54-30)33(39)59-42(32(39)35(51)56-23)15-21-8-5-7-20(13-21)9-6-12-53-36-29(49)28(48)27(47)24(17-44)57-36/h5-9,13,19,22-24,26-33,36,43-45,47-49H,10-12,14-18H2,1-4H3,(H,40,50)(H,41,52)/t19-,22-,23+,24+,26+,27-,28-,29+,30-,31-,32-,33+,36-,39-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)NC3=CC=CC(=C3)C(=O)NC
InChI: InChI=1S/C23H31N3O5/c1-14-6-4-9-19(15(14)2)26-12-17(11-21(26)28)23(30)31-13-20(27)25-18-8-5-7-16(10-18)22(29)24-3/h5,7-8,10,14-15,17,19H,4,6,9,11-13H2,1-3H3,(H,24,29)(H,25,27)/t14-,15-,17-,19+/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)C)OC1
InChI: InChI=1S/C39H64O13/c1-17-8-11-39(47-16-17)18(2)28-26(52-39)13-23-21-7-6-20-12-25(24(41)14-38(20,5)22(21)9-10-37(23,28)4)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h17-36,40-46H,6-16H2,1-5H3/t17-,18+,19+,20+,21?,22?,23?,24-,25-,26?,27-,28?,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1
SMILES: C[C@]12CCC(CC1=CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@]45CO5)C)(OC)OC
InChI: InChI=1S/C22H34O3/c1-19-11-12-22(23-3,24-4)13-15(19)5-6-16-17(19)7-9-20(2)18(16)8-10-21(20)14-25-21/h5,16-18H,6-14H2,1-4H3/t16-,17+,18-,19+,20-,21-/m1/s1
SMILES: C[C@@]1([C@H]2NC(=S)N(N2C(=S)N1)C3=CC=CC=C3)C4=CC=C(C=C4)OC
InChI: InChI=1S/C18H18N4OS2/c1-18(12-8-10-14(23-2)11-9-12)15-19-16(24)21(22(15)17(25)20-18)13-6-4-3-5-7-13/h3-11,15H,1-2H3,(H,19,24)(H,20,25)/t15-,18-/m0/s1
SMILES: C[C@@H]([C@H](C(=O)NCCO)NC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC=CC=C5I)OC6(O4)CC7=CC=CC=C7C6)O
InChI: InChI=1S/C31H34IN3O9/c1-16(37)22(27(38)33-10-11-36)34-29(40)31-14-21-23-24(43-30(42-23)12-17-6-2-3-7-18(17)13-30)26(31)44-35(25(31)28(39)41-21)15-19-8-4-5-9-20(19)32/h2-9,16,21-26,36-37H,10-15H2,1H3,(H,33,38)(H,34,40)/t16-,21+,22+,23-,24-,25-,26+,31-/m0/s1
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](CC([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C=O)C)\C)CO
InChI: InChI=1S/C30H49NO10/c1-8-24-20(14-32)11-16(2)9-10-22(34)17(3)12-21(15-33)29(18(4)23(35)13-25(36)40-24)41-30-28(38)26(31(6)7)27(37)19(5)39-30/h9-11,15,17-21,23-24,26-30,32,35,37-38H,8,12-14H2,1-7H3/b10-9+,16-11+/t17-,18+,19-,20-,21?,23-,24-,26+,27-,28-,29-,30+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F.C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O
InChI: InChI=1S/C22H27F3O4S.C19H24N2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23;1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3;3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t11-,13+,14+,16+,17+,19+,20+,21+,22+;13-,19+/m11/s1
SMILES: C1[C@@H]([C@@H]2C(OCC3=CC(=O)NC(=O)N3[C@@H]1O2)OP(=O)(O)O)O
InChI: InChI=1S/C10H13N2O9P/c13-5-2-7-12-4(1-6(14)11-10(12)15)3-19-9(8(5)20-7)21-22(16,17)18/h1,5,7-9,13H,2-3H2,(H,11,14,15)(H2,16,17,18)/t5-,7+,8+,9?/m0/s1
SMILES: CC(=O)N[C@@H]1[C@@H](OC([C@H](C1OC(=O)C)O[C@H]2[C@H](C([C@H](C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C
InChI: InChI=1S/C28H39NO18/c1-11(30)29-21-24(41-15(5)34)22(19(9-38-12(2)31)45-27(21)44-18(8)37)47-28-26(43-17(7)36)25(42-16(6)35)23(40-14(4)33)20(46-28)10-39-13(3)32/h19-28H,9-10H2,1-8H3,(H,29,30)/t19?,20?,21-,22+,23-,24?,25?,26-,27+,28-/m0/s1
SMILES: COC(=O)CCC1=CC(=C2CC[C@H](N2C1=O)C(=O)OC)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O
InChI: InChI=1S/C20H23NO11/c1-29-15(23)6-3-9-7-13(10-4-5-11(19(28)30-2)21(10)17(9)25)31-20-16(24)12(22)8-14(32-20)18(26)27/h7-8,11-12,16,20,22,24H,3-6H2,1-2H3,(H,26,27)/t11-,12-,16+,20+/m0/s1
SMILES: C=CCO[C@H]1[C@H]([C@H](O[C@H]([C@@H]1OCC2=CC=CC=C2)O[C@@H]3[C@H]4CO[C@H](O4)[C@H]([C@H]3O)O)COCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C36H42O10/c1-2-18-40-33-32(41-20-25-14-8-4-9-15-25)27(22-39-19-24-12-6-3-7-13-24)45-36(34(33)42-21-26-16-10-5-11-17-26)46-31-28-23-43-35(44-28)30(38)29(31)37/h2-17,27-38H,1,18-23H2/t27-,28-,29-,30+,31-,32+,33+,34-,35-,36+/m1/s1
SMILES: C[C@@H]1CC23CCC(=C(C2/C=C(/C(CC4[C@@H](CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)\C)C)C7C=C(C(=O)O7)C
InChI: InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19+/t28-,29-,30+,32?,34?,35?,36?,37?,40?,41?,42?,43?/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)C[C@H]([C@@H]4[C@@H]5[C@H]([C@@H](O4)OC)OC(O5)(C)C)O)C
InChI: InChI=1S/C21H34O10/c1-19(2)26-12-10(24-18-16(14(12)28-19)30-21(5,6)31-18)8-9(22)11-13-15(17(23-7)25-11)29-20(3,4)27-13/h9-18,22H,8H2,1-7H3/t9-,10-,11-,12+,13-,14+,15-,16-,17-,18-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]3[C@]1(CC2(C)C)[C@@H]([C@H](C3)O)C
InChI: InChI=1S/C15H26O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,15+/m1/s1
SMILES: CC(=O)N[C@]12[C@@H]([C@@H]([C@H]3[C@H]([C@H]1OCC4=CC=CC=C4)O[C@H]([C@H]2OCC5=CC=CC=C5)O3)I)CC=C
InChI: InChI=1S/C27H30INO5/c1-3-10-20-21(28)22-23-24(31-15-18-11-6-4-7-12-18)27(20,29-17(2)30)25(26(33-22)34-23)32-16-19-13-8-5-9-14-19/h3-9,11-14,20-26H,1,10,15-16H2,2H3,(H,29,30)/t20-,21+,22+,23-,24-,25-,26-,27-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)P(=O)(OC)OC)[N+](=O)[O-])OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C22H28NO8P/c1-16-20(29-14-17-10-6-4-7-11-17)21(30-15-18-12-8-5-9-13-18)19(23(24)25)22(31-16)32(26,27-2)28-3/h4-13,16,19-22H,14-15H2,1-3H3/t16-,19-,20-,21-,22+/m0/s1
SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CC(=C(C(=O)OC)N1[C@@H]([C@H](C1=O)N=CC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-])C
InChI: InChI=1S/C16H17N3O8S.C16H36N/c1-9(2)13(16(21)27-3)18-14(20)12(15(18)28(24,25)26)17-8-10-4-6-11(7-5-10)19(22)23;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h4-8,12,15H,1-3H3,(H,24,25,26);5-16H2,1-4H3/q;+1/p-1/t12-,15+;/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)C5=CN=CC=C5)CN6C=NC7=CC=CC=C76
InChI: InChI=1S/C39H36N4O4/c1-26-36(23-43-25-42-34-9-2-3-10-35(34)43)46-39(47-37(26)30-13-11-27(24-44)12-14-30)31-17-15-29(16-18-31)32-7-4-6-28(20-32)21-41-38(45)33-8-5-19-40-22-33/h2-20,22,25-26,36-37,39,44H,21,23-24H2,1H3,(H,41,45)/t26-,36+,37+,39+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C#N)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H25NO9/c1-14-23(33-15(2)28)24(34-16(3)29)25(35-17(4)30)26(32-14)36-21-11-9-20(10-12-21)22(31)19-7-5-18(13-27)6-8-19/h5-12,14,23-26H,1-4H3/t14-,23-,24+,25+,26+/m0/s1
SMILES: CCCN1[C@@H]([C@H]([C@H]([C@H](C1=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6
InChI: InChI=1S/C41H51N3O5/c1-2-18-44-35(25-42-40(46)43-41-22-32-19-33(23-41)21-34(20-32)24-41)36(47-26-29-12-6-3-7-13-29)37(48-27-30-14-8-4-9-15-30)38(39(44)45)49-28-31-16-10-5-11-17-31/h3-17,32-38H,2,18-28H2,1H3,(H2,42,43,46)/t32?,33?,34?,35-,36-,37-,38-,41?/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@]([C@@H](C3=C(O2)C=CC(=C3)[N+](=O)[O-])O)([N+](=O)[O-])Cl
InChI: InChI=1S/C15H11ClN2O6/c16-15(18(22)23)13(19)11-8-10(17(20)21)6-7-12(11)24-14(15)9-4-2-1-3-5-9/h1-8,13-14,19H/t13-,14-,15+/m1/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@H]([C@H]3[C@@H](C2)OC(=O)[C@@H]3CN4CCC5(CC4)OCCO5)O)C
InChI: InChI=1S/C22H33NO5/c1-14-4-3-5-15-12-17-18(19(24)21(14,15)2)16(20(25)28-17)13-23-8-6-22(7-9-23)26-10-11-27-22/h5,14,16-19,24H,3-4,6-13H2,1-2H3/t14-,16+,17+,18+,19-,21+/m0/s1
SMILES: C1[C@@H]2C[C@H]([C@H]1C=C2)C(=O)OCC(=O)NC3=C(C=C(C=N3)C(F)(F)F)Cl
InChI: InChI=1S/C16H14ClF3N2O3/c17-12-5-10(16(18,19)20)6-21-14(12)22-13(23)7-25-15(24)11-4-8-1-2-9(11)3-8/h1-2,5-6,8-9,11H,3-4,7H2,(H,21,22,23)/t8-,9+,11-/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@@H]2CC(=O)C=C([C@@H]2N3C=NC=N3)O
InChI: InChI=1S/C17H19N3O5/c1-23-14-4-10(5-15(24-2)17(14)25-3)12-6-11(21)7-13(22)16(12)20-9-18-8-19-20/h4-5,7-9,12,16,22H,6H2,1-3H3/t12-,16+/m0/s1
SMILES: CC(=CCC/C(=C/CC(C)(C)CN1C[C@@]23C=C[C@@H](O2)[C@H]([C@H]3C1=O)C(=O)[O-])/C)C
InChI: InChI=1S/C23H33NO4/c1-15(2)7-6-8-16(3)9-11-22(4,5)13-24-14-23-12-10-17(28-23)18(21(26)27)19(23)20(24)25/h7,9-10,12,17-19H,6,8,11,13-14H2,1-5H3,(H,26,27)/p-1/b16-9+/t17-,18-,19+,23-/m1/s1
SMILES: CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)CCC(=O)OC)CC4=O)C)C
InChI: InChI=1S/C34H38N4O3/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24/h8,13-15,17-18,21-22,35,38H,1,9-12H2,2-7H3/t17-,18+,21-,22+/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C.C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl
InChI: InChI=1S/C15H14ClN3O4S.C8H11NO5S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12)/t9-,10-,14-;5-,6+/m11/s1
SMILES: CC1=CC2=C3[C@@H]4[C@@H](CC[C@]([C@@H]4O2)(C)O)C(OC3=C1)(C)C
InChI: InChI=1S/C17H22O3/c1-9-7-11-14-12(8-9)20-16(2,3)10-5-6-17(4,18)15(19-11)13(10)14/h7-8,10,13,15,18H,5-6H2,1-4H3/t10-,13+,15-,17+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)[C@H](C)OC(=O)C)CN(C)C[C@H](C5=CC(=CC=C5)O)O
InChI: InChI=1S/C40H46N2O8/c1-25-37(23-42(4)22-36(46)34-9-6-10-35(45)20-34)49-40(50-38(25)31-13-11-28(24-43)12-14-31)32-17-15-30(16-18-32)33-8-5-7-29(19-33)21-41-39(47)26(2)48-27(3)44/h5-20,25-26,36-38,40,43,45-46H,21-24H2,1-4H3,(H,41,47)/t25-,26+,36-,37+,38+,40+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3=NC(=CS3)C4=CC=CC(=C4)C[N+]5=CC=CC=C5)C(=O)[O-])[C@@H](C)O
InChI: InChI=1S/C25H23N3O4S2/c1-14-20-19(15(2)29)23(30)28(20)21(24(31)32)22(14)34-25-26-18(13-33-25)17-8-6-7-16(11-17)12-27-9-4-3-5-10-27/h3-11,13-15,19-20,29H,12H2,1-2H3/t14-,15-,19-,20-/m1/s1
SMILES: CCOC1=CC=C(C=C1)C2=CSC(=C2C(=O)OCC)NC(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-]
InChI: InChI=1S/C24H27NO6S/c1-3-30-16-9-7-13(8-10-16)17-12-32-22(20(17)24(29)31-4-2)25-21(26)18-14-5-6-15(11-14)19(18)23(27)28/h7-10,12,14-15,18-19H,3-6,11H2,1-2H3,(H,25,26)(H,27,28)/p-1/t14-,15+,18+,19+/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]([NH+]4[C@@H]3C5=CC=CC=C5C=C4)C(=O)N
InChI: InChI=1S/C22H19N3O4/c1-29-14-8-6-13(7-9-14)25-21(27)16-17(22(25)28)19(20(23)26)24-11-10-12-4-2-3-5-15(12)18(16)24/h2-11,16-19H,1H3,(H2,23,26)/p+1/t16-,17-,18-,19+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)O)O
InChI: InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-12-4-2-10(3-5-12)13-8-28-15-7-11(22)6-14(23)16(15)18(13)25/h2-9,17,19-24,26-27H,1H3/t9-,17-,19+,20+,21-/m0/s1
SMILES: C[C@H](CCC(=O)NC1=CC2=CC=CC=C2C=C1)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)OC=O)C)C
InChI: InChI=1S/C35H47NO3/c1-23(8-15-33(38)36-27-11-9-24-6-4-5-7-25(24)20-27)30-13-14-31-29-12-10-26-21-28(39-22-37)16-18-34(26,2)32(29)17-19-35(30,31)3/h4-7,9,11,20,22-23,26,28-32H,8,10,12-19,21H2,1-3H3,(H,36,38)/t23-,26-,28-,29+,30-,31+,32+,34+,35-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N/N=C\2/C=C3C[C@H](CC[C@@]3(C4C2[C@@H]5CC[C@@H]([C@]5(CC4)C)[C@H](C)CCCC(C)C)C)O
InChI: InChI=1S/C34H52N2O3S/c1-22(2)8-7-9-24(4)28-14-15-29-32-30(17-19-34(28,29)6)33(5)18-16-26(37)20-25(33)21-31(32)35-36-40(38,39)27-12-10-23(3)11-13-27/h10-13,21-22,24,26,28-30,32,36-37H,7-9,14-20H2,1-6H3/b35-31-/t24-,26+,28-,29+,30?,32?,33+,34-/m1/s1
SMILES: C[C@@H]1[C@@H]([NH2+][C@@H](CC1=O)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H17Cl2NO/c1-11-17(22)10-16(12-2-6-14(19)7-3-12)21-18(11)13-4-8-15(20)9-5-13/h2-9,11,16,18,21H,10H2,1H3/p+1/t11-,16-,18+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
InChI: InChI=1S/C10H14N5O7P.C10H15N2O8P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t4-,6-,7-,10-;6-,7+,8+/m10/s1
SMILES: CC(=O)C1CCC=CC1C[C@@]23C[C@@H](CC(=O)C2)[C@H](C3)CSC4=CC=CC=C4
InChI: InChI=1S/C24H30O2S/c1-17(25)23-10-6-5-7-18(23)12-24-13-19(11-21(26)15-24)20(14-24)16-27-22-8-3-2-4-9-22/h2-5,7-9,18-20,23H,6,10-16H2,1H3/t18?,19-,20-,23?,24+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C(=O)C[C@@H]2CC[C@H]([C@@H](C2)OC)O[Si](C)(C)C(C)(C)C)C3=CC=C(C=C3)OC)CCO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C35H62O7Si2/c1-24-29(20-21-39-43(10,11)34(2,3)4)40-33(26-15-17-27(37-8)18-16-26)41-32(24)28(36)22-25-14-19-30(31(23-25)38-9)42-44(12,13)35(5,6)7/h15-18,24-25,29-33H,14,19-23H2,1-13H3/t24-,25+,29+,30-,31-,32+,33+/m1/s1
SMILES: C[C@]1(CC(=O)[C@@H]([C@@H]([C@@H]1C(=O)OC)C2=CC(=C(C=C2)OC)OC)C(=O)OC)O
InChI: InChI=1S/C19H24O8/c1-19(23)9-11(20)15(17(21)26-4)14(16(19)18(22)27-5)10-6-7-12(24-2)13(8-10)25-3/h6-8,14-16,23H,9H2,1-5H3/t14-,15-,16+,19+/m0/s1