EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)[C@H](C1=CC=CC=C1)OC(=O)[C@H]2[C@H]([C@@H](CC2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C28H26O5/c1-2-32-28(31)26(21-16-10-5-11-17-21)33-27(30)25-23(29)18-22(19-12-6-3-7-13-19)24(25)20-14-8-4-9-15-20/h3-17,22,24-26H,2,18H2,1H3/t22-,24-,25+,26-/m0/s1
SMILES: CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1
SMILES: C1CC(=O)C2=C1[C@@H]3[C@H](C2)C[C@H]4[C@@H]3C[C@@H]5[C@H]4C6=C(C5)C(=O)CC6
InChI: InChI=1S/C20H22O2/c21-17-3-1-11-13(17)5-9-7-16-15(19(9)11)8-10-6-14-12(20(10)16)2-4-18(14)22/h9-10,15-16,19-20H,1-8H2/t9-,10-,15+,16+,19+,20+/m1/s1
SMILES: CCCN(CCN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)OCC)C3=CC4=C(C=C3)OCO4)S(=O)(=O)CC(C)C
InChI: InChI=1S/C30H42N2O7S/c1-6-14-32(40(34,35)19-21(3)4)16-15-31-18-25(23-10-13-26-27(17-23)39-20-38-26)28(30(33)37-7-2)29(31)22-8-11-24(36-5)12-9-22/h8-13,17,21,25,28-29H,6-7,14-16,18-20H2,1-5H3/t25-,28-,29+/m1/s1
SMILES: CCO[C@H]1C[C@]2(C(=C([C@@]1([C@]2(OC)Cl)Cl)Cl)Cl)Cl
InChI: InChI=1S/C10H11Cl5O2/c1-3-17-5-4-8(13)6(11)7(12)9(5,14)10(8,15)16-2/h5H,3-4H2,1-2H3/t5-,8+,9-,10-/m0/s1
SMILES: COC(=O)C1=C(N(N=N1)[C@H]2CC(=NOC)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]2(OC5=C4C=C(C=C5)O)O)CCCCO)CCCCO)C(=O)OC
InChI: InChI=1S/C31H40N4O10/c1-42-29(39)27-28(30(40)43-2)35(34-32-27)24-16-22(33-44-3)20-14-17(8-4-6-12-36)19(9-5-7-13-37)25-21-15-18(38)10-11-23(21)45-31(24,41)26(20)25/h10-11,14-15,17,19,24-26,36-38,41H,4-9,12-13,16H2,1-3H3/t17-,19+,24-,25+,26+,31+/m0/s1
SMILES: CC(C)(CCCNC(=O)C1=CC=CS1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C36H45N3O10S2/c1-36(2,14-7-15-37-33(41)32-10-6-17-50-32)22-39(51(43,44)25-11-12-29-30(19-25)48-23-47-29)20-28(40)27(18-24-8-4-3-5-9-24)38-35(42)49-31-21-46-34-26(31)13-16-45-34/h3-6,8-12,17,19,26-28,31,34,40H,7,13-16,18,20-23H2,1-2H3,(H,37,41)(H,38,42)/t26-,27-,28+,31-,34+/m0/s1
SMILES: CCOC1=CC=C(C=C1)NC(=O)COC(=O)CN2C(=O)[C@@]3(CCCC[C@H]3C)NC2=O
InChI: InChI=1S/C21H27N3O6/c1-3-29-16-9-7-15(8-10-16)22-17(25)13-30-18(26)12-24-19(27)21(23-20(24)28)11-5-4-6-14(21)2/h7-10,14H,3-6,11-13H2,1-2H3,(H,22,25)(H,23,28)/t14-,21+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](C)O)C(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
InChI: InChI=1S/C22H24O4/c1-14(23)22-20(21(25)17-11-7-4-8-12-17)18(15(2)26-22)13-19(24)16-9-5-3-6-10-16/h3-12,14-15,18,20,22-23H,13H2,1-2H3/t14-,15+,18+,20+,22+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)[C@@H](COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(=CS(=O)(=O)O3)N)O
InChI: InChI=1S/C27H25N3O11S/c1-15-12-30(26(35)29-22(15)32)23-20(31)27(19(28)14-42(36,37)41-27)21(40-23)18(39-25(34)17-10-6-3-7-11-17)13-38-24(33)16-8-4-2-5-9-16/h2-12,14,18,20-21,23,31H,13,28H2,1H3,(H,29,32,35)/t18-,20+,21-,23-,27?/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)NC4=O)O
InChI: InChI=1S/C23H18BrNO6/c1-31-17-6-9(2-5-15(17)26)18-10-3-4-11-19(23(30)25-22(11)29)12(10)7-13-20(18)16(27)8-14(24)21(13)28/h2-3,5-6,8,11-12,18-19,26H,4,7H2,1H3,(H,25,29,30)/t11-,12+,18-,19-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=C(C=C(C=C6OC)OC)O)C(=O)N(C5=O)C(=O)OC)C(=O)N(C3=O)NC7=C(C=C(C=C7)Cl)Cl
InChI: InChI=1S/C37H33Cl2N3O10/c1-49-19-8-5-17(6-9-19)37-24(33(45)42(35(37)47)40-26-12-7-18(38)13-25(26)39)16-23-21(31(37)30-27(43)14-20(50-2)15-28(30)51-3)10-11-22-29(23)34(46)41(32(22)44)36(48)52-4/h5-10,12-15,22-24,29,31,40,43H,11,16H2,1-4H3/t22-,23+,24-,29-,31+,37+/m0/s1
SMILES: C1CCC2(C1)C(=O)O[C@@H]([C@]2(C3=CC=CC=C3)O)C4=CC=CC=C4
InChI: InChI=1S/C20H20O3/c21-18-19(13-7-8-14-19)20(22,16-11-5-2-6-12-16)17(23-18)15-9-3-1-4-10-15/h1-6,9-12,17,22H,7-8,13-14H2/t17-,20+/m1/s1
SMILES: C[C@@H](C[C@@H](C)[C@@H]([C@H]1C(=O)O[C@@]([C@](O1)(C)OC)(C)OC)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])COC(=O)C
InChI: InChI=1S/C24H33NO11/c1-14(13-33-16(3)26)12-15(2)19(34-21(27)17-8-10-18(11-9-17)25(29)30)20-22(28)36-24(5,32-7)23(4,31-6)35-20/h8-11,14-15,19-20H,12-13H2,1-7H3/t14-,15+,19-,20-,23+,24+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C29H28O13/c1-14(30)36-13-24-26(38-15(2)31)27(39-16(3)32)28(40-17(4)33)29(42-24)41-20-9-10-21-23(11-20)37-12-22(25(21)35)18-5-7-19(34)8-6-18/h5-12,24,26-29,34H,13H2,1-4H3/t24-,26-,27+,28-,29-/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=CC5=CC=CC=C5N4[C@H]([C@H]3C2=O)C(=O)N
InChI: InChI=1S/C22H19N3O3/c1-12-6-9-14(10-7-12)24-21(27)17-16-11-8-13-4-2-3-5-15(13)25(16)19(20(23)26)18(17)22(24)28/h2-11,16-19H,1H3,(H2,23,26)/t16-,17-,18-,19+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC(=O)C1=CC=CC=C1)N2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C20H22N2O6/c1-12(22-18(25)14-9-5-6-10-15(14)19(22)26)20(27)28-11-16(23)21-17(24)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,21,23,24)/t12-,14+,15+/m0/s1
SMILES: CC(C)C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC(=O)OCC2=CC=CC=C2)NC(=O)[C@H]3[C@@H](CCCN3)C(=O)N4CCCC4
InChI: InChI=1S/C35H46N4O7/c1-24(2)20-29(35(44)46-23-26-14-7-4-8-15-26)38-32(41)28(21-30(40)45-22-25-12-5-3-6-13-25)37-33(42)31-27(16-11-17-36-31)34(43)39-18-9-10-19-39/h3-8,12-15,24,27-29,31,36H,9-11,16-23H2,1-2H3,(H,37,42)(H,38,41)/t27-,28+,29+,31-/m1/s1
SMILES: C1C[C@H]2[C@@H]([C@H]([C@@H]1O2)C(=O)NC3=CC4=C(C=C3)OCO4)C(=O)O
InChI: InChI=1S/C15H15NO6/c17-14(12-9-3-4-10(22-9)13(12)15(18)19)16-7-1-2-8-11(5-7)21-6-20-8/h1-2,5,9-10,12-13H,3-4,6H2,(H,16,17)(H,18,19)/t9-,10+,12+,13+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=C(C(=O)CC[C@]35C)Br
InChI: InChI=1S/C26H31BrO3/c1-25-15-13-21(28)23(27)20(25)9-8-17-18-10-11-22(26(18,2)14-12-19(17)25)30-24(29)16-6-4-3-5-7-16/h3-7,17-19,22H,8-15H2,1-2H3/t17-,18-,19-,22-,25+,26-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C4CNC4)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C17H25N3O4S/c1-7-13-12(8(2)21)16(22)20(13)14(17(23)24)15(7)25-10-3-11(19-6-10)9-4-18-5-9/h7-13,18-19,21H,3-6H2,1-2H3,(H,23,24)/t7-,8-,10+,11+,12-,13-/m1/s1
SMILES: C/C=C\[C@H]1C[C@H]2CCCN2C[C@@H]1/C=C/OCC3=CC=CC=C3
InChI: InChI=1S/C20H27NO/c1-2-7-18-14-20-10-6-12-21(20)15-19(18)11-13-22-16-17-8-4-3-5-9-17/h2-5,7-9,11,13,18-20H,6,10,12,14-16H2,1H3/b7-2-,13-11+/t18-,19-,20+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C=C[C@H](N(N2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C33H50N2O16/c1-17(36)43-16-22-24(44-18(2)37)25(45-19(3)38)26(46-20(4)39)28(47-22)48-23-15-14-21(27(40)49-31(5,6)7)34(29(41)50-32(8,9)10)35(23)30(42)51-33(11,12)13/h14-15,21-26,28H,16H2,1-13H3/t21-,22+,23-,24+,25-,26+,28-/m0/s1
SMILES: C1CCC(CC1)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)CO[C@H](O3)C4=CC=CC=C4)N5CCN(CC5)CCO)[N+](=O)[O-]
InChI: InChI=1S/C25H37N3O7/c29-16-15-26-11-13-27(14-12-26)21-22(28(30)31)25(33-19-9-5-2-6-10-19)34-20-17-32-24(35-23(20)21)18-7-3-1-4-8-18/h1,3-4,7-8,19-25,29H,2,5-6,9-17H2/t20-,21-,22-,23-,24-,25-/m1/s1
SMILES: CCN1C(=NN=C1SCC(=O)N[C@@H]2CCC[C@H]([C@@H]2C)C)C3=CC=NC=C3
InChI: InChI=1S/C19H27N5OS/c1-4-24-18(15-8-10-20-11-9-15)22-23-19(24)26-12-17(25)21-16-7-5-6-13(2)14(16)3/h8-11,13-14,16H,4-7,12H2,1-3H3,(H,21,25)/t13-,14+,16-/m1/s1
SMILES: [2H]C(C)/C=C(\C)/CC[C@H]1[C@](O1)(C)S(=O)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C17H24O3S/c1-5-6-13(2)9-12-16-17(4,20-16)21(18,19)15-10-7-14(3)8-11-15/h6-8,10-11,16H,5,9,12H2,1-4H3/b13-6+/t16-,17-/m0/s1/i5D/t5?,16-,17-
SMILES: C1=CC=C(C=C1)N2C(=O)N3[C@@H]4C=C[C@H](N3C2=O)[C@H]([C@H]4O)O
InChI: InChI=1S/C14H13N3O4/c18-11-9-6-7-10(12(11)19)17-14(21)15(13(20)16(9)17)8-4-2-1-3-5-8/h1-7,9-12,18-19H/t9-,10+,11+,12-
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)NP6(=S)OCC7(S6)CCCCC7
InChI: InChI=1S/C38H44N3O7PS2/c1-26-23-41(36(43)39-35(26)42)34-22-32(40-49(50)47-25-37(51-49)20-8-5-9-21-37)33(48-34)24-46-38(27-10-6-4-7-11-27,28-12-16-30(44-2)17-13-28)29-14-18-31(45-3)19-15-29/h4,6-7,10-19,23,32-34H,5,8-9,20-22,24-25H2,1-3H3,(H,40,50)(H,39,42,43)/t32-,33+,34+,49?/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC3=CC(=C(C=C3)OC)F
InChI: InChI=1S/C18H21FN2O4/c1-11-5-3-4-6-14(11)21-17(23)16(22)20(18(21)24)10-12-7-8-15(25-2)13(19)9-12/h7-9,11,14H,3-6,10H2,1-2H3/t11-,14-/m0/s1
SMILES: C1CCC(C1)CC(=O)N(CCC2=CC(=CC=C2)F)[C@@H]3CC(=C[C@@H]([C@H]3O)OC4=CC=CC=C4I)C(=O)NCCO
InChI: InChI=1S/C30H36FIN2O5/c31-23-9-5-8-21(16-23)12-14-34(28(36)17-20-6-1-2-7-20)25-18-22(30(38)33-13-15-35)19-27(29(25)37)39-26-11-4-3-10-24(26)32/h3-5,8-11,16,19-20,25,27,29,35,37H,1-2,6-7,12-15,17-18H2,(H,33,38)/t25-,27+,29+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)/C=C/C2=CC3=C(C=C2)OCCCO3
InChI: InChI=1S/C22H29NO5/c1-15-5-3-6-18(16(15)2)23-21(24)14-28-22(25)10-8-17-7-9-19-20(13-17)27-12-4-11-26-19/h7-10,13,15-16,18H,3-6,11-12,14H2,1-2H3,(H,23,24)/b10-8+/t15-,16+,18+/m0/s1
SMILES: CC1=C(C=C(C=C1)Cl)NC(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H23ClN2O5/c1-12-6-7-13(21)10-16(12)22-17(24)11-28-18(25)8-9-23-19(26)14-4-2-3-5-15(14)20(23)27/h6-7,10,14-15H,2-5,8-9,11H2,1H3,(H,22,24)/t14-,15-/m0/s1
SMILES: CCOC(=O)[C@@]1([C@H]2CC[C@@H]([C@]2(CCC1=O)C)CBr)C
InChI: InChI=1S/C15H23BrO3/c1-4-19-13(18)15(3)11-6-5-10(9-16)14(11,2)8-7-12(15)17/h10-11H,4-9H2,1-3H3/t10-,11+,14-,15-/m1/s1
SMILES: CC1([C@H]([C@H]([C@@H]([C@@H](C(=O)[C@@H]([C@@H]1O[Si](C)(C)C(C)(C)C)OCC2=CC=CC=C2)CO)O)OCC3=CC=CC=C3)OCC4=CC=C(C=C4)OC)C
InChI: InChI=1S/C39H54O8Si/c1-38(2,3)48(7,8)47-37-35(45-25-28-17-13-10-14-18-28)33(42)31(23-40)32(41)34(44-24-27-15-11-9-12-16-27)36(39(37,4)5)46-26-29-19-21-30(43-6)22-20-29/h9-22,31-32,34-37,40-41H,23-26H2,1-8H3/t31-,32+,34-,35-,36-,37-/m0/s1
SMILES: CN1CC[C@@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)OC(=O)C5=CN=CC=C5.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI: InChI=1S/C23H26N2O2.C4H6O6/c1-25-12-10-23-9-3-2-6-19(23)21(25)13-16-7-8-18(14-20(16)23)27-22(26)17-5-4-11-24-15-17;5-1(3(7)8)2(6)4(9)10/h4-5,7-8,11,14-15,19,21H,2-3,6,9-10,12-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-,21-,23-;1-,2-/m01/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C19H21ClN2O5/c1-11-14(20)7-4-8-15(11)21-16(23)10-27-17(24)9-22-18(25)12-5-2-3-6-13(12)19(22)26/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,21,23)/t12-,13+
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@H]3CC[C@@H](C4)O)C
InChI: InChI=1S/C26H44O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h8,17-18,20-25,27H,5-7,9-16H2,1-4H3/t18-,20+,21+,22-,23-,24-,25+,26-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=C(C=CC(=C2)Cl)Cl
InChI: InChI=1S/C17H21Cl2NO3/c1-10-5-3-4-6-15(10)20-16(21)11(2)23-17(22)13-9-12(18)7-8-14(13)19/h7-11,15H,3-6H2,1-2H3,(H,20,21)/t10-,11-,15+/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)CC(C[C@@H]5[C@@H]([C@@H]6CC[C@H]([C@H]7[C@]68[C@H](O5)O[C@@](CC7)(OO8)C)C)C)(CSC9=CC=C(C=C9)C(=O)OC)O)C
InChI: InChI=1S/C42H60O11S/c1-23-8-14-31-25(3)33(46-36-41(31)29(23)16-18-38(5,48-36)50-52-41)20-40(44,22-54-28-12-10-27(11-13-28)35(43)45-7)21-34-26(4)32-15-9-24(2)30-17-19-39(6)49-37(47-34)42(30,32)53-51-39/h10-13,23-26,29-34,36-37,44H,8-9,14-22H2,1-7H3/t23-,24-,25-,26-,29+,30+,31+,32+,33-,34-,36-,37-,38-,39-,41-,42-/m1/s1
SMILES: C[C@]12CCC3C(C1C[C@H]([C@@H]2O)OC(=O)C4=CC=C(C=C4)S(=O)(=O)N)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C25H29NO6S/c1-25-11-10-19-18-9-5-16(27)12-15(18)4-8-20(19)21(25)13-22(23(25)28)32-24(29)14-2-6-17(7-3-14)33(26,30)31/h2-3,5-7,9,12,19-23,27-28H,4,8,10-11,13H2,1H3,(H2,26,30,31)/t19?,20?,21?,22-,23+,25+/m1/s1
SMILES: C1CN2CCC1[C@H]([C@H]2C(C3=CC=CC=C3)C4=CC=CC=C4)OCC5=CC=CC=C5C#N
InChI: InChI=1S/C28H28N2O/c29-19-24-13-7-8-14-25(24)20-31-28-23-15-17-30(18-16-23)27(28)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23,26-28H,15-18,20H2/t27-,28-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H](C(O2)(COS(=O)(=O)C)COS(=O)(=O)C)OCC3=CC=CC=C3)OC(=O)C
InChI: InChI=1S/C22H28N2O12S2/c1-14-10-24(21(27)23-19(14)26)20-17(35-15(2)25)18(32-11-16-8-6-5-7-9-16)22(36-20,12-33-37(3,28)29)13-34-38(4,30)31/h5-10,17-18,20H,11-13H2,1-4H3,(H,23,26,27)/t17-,18-,20-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OCC(=O)N[C@@H](CC5=CC=C(C=C5)OC(=O)C6=C(C=CC=C6Cl)Cl)C(=O)NCC(=O)NCC(=O)N[C@@H](CC7=CC=CC=C7)C(=O)NCC(=O)OC
InChI: InChI=1S/C52H57Cl2N5O11/c1-52-22-21-36-35-18-16-34(25-32(35)13-17-37(36)38(52)19-20-43(52)60)69-29-46(63)59-42(24-31-11-14-33(15-12-31)70-51(67)48-39(53)9-6-10-40(48)54)49(65)56-26-44(61)55-27-45(62)58-41(23-30-7-4-3-5-8-30)50(66)57-28-47(64)68-2/h3-12,14-16,18,25,36-38,41-43,60H,13,17,19-24,26-29H2,1-2H3,(H,55,61)(H,56,65)(H,57,66)(H,58,62)(H,59,63)/t36-,37-,38+,41+,42+,43+,52+/m1/s1
SMILES: CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C(=C4C(=O)O3)OC)OCO5)O
InChI: InChI=1S/C18H19NO6/c1-19-4-3-8-5-10(20)15-12(14(8)19)9-6-11-16(24-7-23-11)17(22-2)13(9)18(21)25-15/h5-6,10,12,14-15,20H,3-4,7H2,1-2H3/t10-,12-,14+,15+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)N)N.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Ru]
InChI: InChI=1S/2C18H15P.C6H14N2.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-3-1-2-4-6(5)8;/h2*1-15H;5-6H,1-4,7-8H2;/t;;5-,6-;/m..1./s1
SMILES: CC1=CC=C(C(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C#N
InChI: InChI=1S/C12H14N2O5/c1-6-2-3-7(4-13)11(18)14(6)12-10(17)9(16)8(5-15)19-12/h2-3,8-10,12,15-17H,5H2,1H3/t8-,9-,10-,12-/m1/s1
SMILES: C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C.CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)C3=CN=CC=C3
InChI: InChI=1S/C27H44O3.C25H28N2O5S/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20;1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3;4-15H,16-18H2,1-3H3,(H,28,29)/b21-11+;/t18-,22+,23-,24+,25+,27+;/m0./s1
SMILES: CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H](C([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O.Cl.Cl
InChI: InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16?,18+,22+;;/m0../s1
SMILES: C1=CC=C(C=C1)C(=O)[C@@H]2[C@@H](NC(=S)N[C@@]2(C(F)(F)F)O)C3=CC=C(C=C3)Br
InChI: InChI=1S/C18H14BrF3N2O2S/c19-12-8-6-10(7-9-12)14-13(15(25)11-4-2-1-3-5-11)17(26,18(20,21)22)24-16(27)23-14/h1-9,13-14,26H,(H2,23,24,27)/t13-,14-,17+/m0/s1
SMILES: C[C@]12CCC3(C[C@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CCC5=O)C)OCCO3
InChI: InChI=1S/C21H32O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,19+,20+/m1/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@H](N4[C@@H]3C5=CC=CC=C5C=N4)C(=O)NC6=CC=CC=C6)C
InChI: InChI=1S/C28H24N4O3/c1-16-12-13-21(17(2)14-16)31-27(34)22-23(28(31)35)25(26(33)30-19-9-4-3-5-10-19)32-24(22)20-11-7-6-8-18(20)15-29-32/h3-15,22-25H,1-2H3,(H,30,33)/t22-,23+,24+,25-/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NC2=CC=CC=C2O)C3=CC=C(C=C3)C(=O)OC)CCOCCOCCO
InChI: InChI=1S/C28H35NO9/c1-3-37-28-21(12-14-35-16-17-36-15-13-30)22(19-8-10-20(11-9-19)27(33)34-2)18-25(38-28)26(32)29-23-6-4-5-7-24(23)31/h4-11,18,21-22,28,30-31H,3,12-17H2,1-2H3,(H,29,32)/t21-,22-,28-/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OC(=O)C[C@H](C(C)(C)O)O
InChI: InChI=1S/C27H42O6/c1-16-19(13-20(28)14-23(16)29)9-8-18-7-6-12-27(5)21(10-11-22(18)27)17(2)33-25(31)15-24(30)26(3,4)32/h8-9,17,20-24,28-30,32H,1,6-7,10-15H2,2-5H3/b18-8+,19-9-/t17-,20+,21+,22-,23-,24+,27+/m0/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](CC2C1[C@H]([C@H](C=C2)C)CO[Si](C)(C)C(C)(C)C)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C39H60O4Si2/c1-12-28(2)37(40)42-35-26-31(25-30-24-23-29(3)34(36(30)35)27-41-44(10,11)38(4,5)6)43-45(39(7,8)9,32-19-15-13-16-20-32)33-21-17-14-18-22-33/h13-24,28-31,34-36H,12,25-27H2,1-11H3/t28-,29-,30?,31+,34-,35-,36?/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC(=O)NC3=CC=CC(=C3)C#N
InChI: InChI=1S/C19H17N3O5/c20-9-12-4-3-5-13(8-12)21-16(23)11-27-17(24)10-22-18(25)14-6-1-2-7-15(14)19(22)26/h1-5,8,14-15H,6-7,10-11H2,(H,21,23)/t14-,15+
SMILES: CC(=O)[C@H]1C[C@@H]([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: CCOC(=O)[C@H]1[C@](N1N2C(=NC3=CC=CC=C3C2=O)CC(C)C)(C)C4=CC=CC=C4
InChI: InChI=1S/C24H27N3O3/c1-5-30-23(29)21-24(4,17-11-7-6-8-12-17)27(21)26-20(15-16(2)3)25-19-14-10-9-13-18(19)22(26)28/h6-14,16,21H,5,15H2,1-4H3/t21-,24-,27?/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)N(CC2=CC=CC=C2)[C@H]3CN(C[C@@H]([C@@H]3C(=O)OC)CC(=O)OC)C
InChI: InChI=1S/C26H34N2O4/c1-19(21-13-9-6-10-14-21)28(16-20-11-7-5-8-12-20)23-18-27(2)17-22(15-24(29)31-3)25(23)26(30)32-4/h5-14,19,22-23,25H,15-18H2,1-4H3/t19-,22-,23-,25-/m0/s1
SMILES: C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCCN(CCO)CCO
InChI: InChI=1S/C22H38N2O4/c1-16-5-3-6-22(2)14-20-17(13-19(16)22)18(21(27)28-20)15-23-7-4-8-24(9-11-25)10-12-26/h17-20,23,25-26H,1,3-15H2,2H3/t17-,18+,19+,20-,22-/m1/s1
SMILES: CCC[C@@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=C(C=C3)C)C(=O)N(C2=O)C4=CC=C(C=C4)C)C(=O)OC
InChI: InChI=1S/C25H28N2O4/c1-5-14-25(24(30)31-4)20-19(21(26-25)17-10-6-15(2)7-11-17)22(28)27(23(20)29)18-12-8-16(3)9-13-18/h6-13,19-21,26H,5,14H2,1-4H3/t19-,20-,21-,25+/m0/s1
SMILES: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)[C@@H]4[C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]([C@]46C7=C(C=CC(=C7)C#CCCO)NC6=O)C8=CC=CC=C8OCCO)C9=CC=CC=C9)C1=CC=CC=C1
InChI: InChI=1S/C51H48N4O9/c56-26-10-9-11-33-18-20-39-38(29-33)51(50(60)52-39)43(48(58)54-24-22-53(23-25-54)31-34-19-21-41-42(30-34)63-32-62-41)45-49(59)64-46(36-14-5-2-6-15-36)44(35-12-3-1-4-13-35)55(45)47(51)37-16-7-8-17-40(37)61-28-27-57/h1-8,12-21,29-30,43-47,56-57H,10,22-28,31-32H2,(H,52,60)/t43-,44-,45-,46+,47+,51-/m0/s1
SMILES: C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CS[C@H](CCO)C(=O)O)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O
InChI: InChI=1S/C28H36F2O8S/c1-24(2)37-22-11-15-16-10-18(29)17-9-14(32)5-7-25(17,3)27(16,30)20(33)12-26(15,4)28(22,38-24)21(34)13-39-19(6-8-31)23(35)36/h5,7,9,15-16,18-20,22,31,33H,6,8,10-13H2,1-4H3,(H,35,36)/t15-,16-,18-,19+,20-,22+,25-,26-,27-,28+/m0/s1
SMILES: CCC1=CC(=O)[C@@](O1)(C)C[C@H]2[C@@H]3[C@H](OC(=O)[C@@]3([C@](O2)(C(C)C)OC)C)C=O
InChI: InChI=1S/C20H28O7/c1-7-12-8-15(22)18(4,26-12)9-13-16-14(10-21)25-17(23)19(16,5)20(24-6,27-13)11(2)3/h8,10-11,13-14,16H,7,9H2,1-6H3/t13-,14+,16+,18+,19+,20+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(C=CN=C32)C4=CC=CS4)CO)O
InChI: InChI=1S/C15H15N3O3S/c19-7-11-10(20)6-13(21-11)18-8-17-14-9(3-4-16-15(14)18)12-2-1-5-22-12/h1-5,8,10-11,13,19-20H,6-7H2/t10-,11+,13+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CCC3=CC=CC=C3)[C@@]4(N1)C5=C(C(=C(C=C5)C)C)NC4=O
InChI: InChI=1S/C24H25N3O3/c1-13-9-10-17-20(14(13)2)25-23(30)24(17)19-18(15(3)26-24)21(28)27(22(19)29)12-11-16-7-5-4-6-8-16/h4-10,15,18-19,26H,11-12H2,1-3H3,(H,25,30)/t15-,18+,19-,24-/m0/s1
SMILES: CC(C)(C)C(=O)O[C@@H]1[C@H]([C@@H]2[C@@H](CO[C@@H](O2)C3=CC=CC=C3)O[C@H]1SC4=CC=CC=C4)OCC=C
InChI: InChI=1S/C27H32O6S/c1-5-16-29-22-21-20(17-30-24(32-21)18-12-8-6-9-13-18)31-25(34-19-14-10-7-11-15-19)23(22)33-26(28)27(2,3)4/h5-15,20-25H,1,16-17H2,2-4H3/t20-,21+,22+,23-,24+,25+/m1/s1
SMILES: CN1C=CC=C1[C@@H]2[C@H](C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4)CN5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F
InChI: InChI=1S/C34H35F3N4O/c1-38-17-8-15-31(38)32-30(24-39-19-21-40(22-20-39)27-12-7-11-26(23-27)34(35,36)37)28-13-5-6-14-29(28)33(42)41(32)18-16-25-9-3-2-4-10-25/h2-15,17,23,30,32H,16,18-22,24H2,1H3/t30-,32-/m0/s1
SMILES: CCC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC(=CC=C4)F)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C28H20FNO5/c1-2-15-10-12-16(13-11-15)23-21-22(27(34)30(26(21)33)18-7-5-6-17(29)14-18)28(35-23)24(31)19-8-3-4-9-20(19)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22-,23+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC
InChI: InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25-,26+,29-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)F)[C@@]([NH2+]2)(C)C(=O)OC
InChI: InChI=1S/C22H21FN2O4/c1-12-4-6-13(7-5-12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-10-8-14(23)9-11-15/h4-11,16-18,24H,1-3H3/p+1/t16-,17-,18+,22-/m0/s1
SMILES: CC(C)(C)OC(=O)C[C@H]1CC[C@H]([C@H]1C(=O)OC(C)(C)C)N
InChI: InChI=1S/C16H29NO4/c1-15(2,3)20-12(18)9-10-7-8-11(17)13(10)14(19)21-16(4,5)6/h10-11,13H,7-9,17H2,1-6H3/t10-,11-,13+/m1/s1
SMILES: CC1=C(C=CC(=C1)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C(=O)N)C(=O)N(C3=O)C(=O)N)O
InChI: InChI=1S/C23H22N4O7/c1-8-6-9(2-5-14(8)28)15-10-3-4-11-16(20(31)26(18(11)29)22(24)33)12(10)7-13-17(15)21(32)27(19(13)30)23(25)34/h2-3,5-6,11-13,15-17,28H,4,7H2,1H3,(H2,24,33)(H2,25,34)/t11-,12+,13+,15-,16-,17+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(=O)(OC6=CC=CC=C6Cl)Cl
InChI: InChI=1S/C42H48Cl2N3O9PSi/c1-41(2,3)58(6,7)56-38-37(55-57(44,49)54-34-16-12-11-15-33(34)43)35(53-39(38)47-26-25-36(45)46-40(47)48)27-52-42(28-13-9-8-10-14-28,29-17-21-31(50-4)22-18-29)30-19-23-32(51-5)24-20-30/h8-26,35,37-39H,27H2,1-7H3,(H2,45,46,48)/t35-,37-,38-,39-,57?/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC=CC=C3C=CCC4=CC=CC=C4O)OC(O2)(C5CC5)C6CC6
InChI: InChI=1S/C39H47NO9/c1-38(2,3)48-34(43)20-19-29(23-41)40-36(44)26-21-32(35-33(22-26)47-39(49-35,27-15-16-27)28-17-18-28)46-37(45)30-13-6-4-9-24(30)11-8-12-25-10-5-7-14-31(25)42/h4-11,13-14,22,27-29,32-33,35,41-42H,12,15-21,23H2,1-3H3,(H,40,44)/t29-,32+,33+,35-/m0/s1
SMILES: CCOP(=O)([C@H](C(=O)OCC1=CC=CC=C1)N2[C@@H]([C@@H](C2=O)N=[N+]=[N-])CCC3(OCCO3)COC(=O)C)OCC
InChI: InChI=1S/C24H33N4O10P/c1-4-37-39(32,38-5-2)22(23(31)33-15-18-9-7-6-8-10-18)28-19(20(21(28)30)26-27-25)11-12-24(16-34-17(3)29)35-13-14-36-24/h6-10,19-20,22H,4-5,11-16H2,1-3H3/t19-,20+,22-/m1/s1
SMILES: C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)\C)O[C@]6(C4)C=C[C@@H]([C@H](O6)C(C)C)C)O
InChI: InChI=1S/C41H60O11/c1-22(2)35-25(5)15-16-40(52-35)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(45-8)34(42)27(7)48-33)23(3)11-10-12-28-21-47-38-37(46-9)26(6)17-31(39(43)49-30)41(28,38)44/h10-13,15-17,22-23,25,27,29-38,42,44H,14,18-21H2,1-9H3/b11-10+,24-13+,28-12+/t23-,25-,27-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40+,41+/m0/s1
SMILES: C[C@@]12CSCCN1C(=O)[C@@H]([C@H]([C@@H]2OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI: InChI=1S/C24H39NO7S/c1-21(2,3)18(27)30-14-15(31-19(28)22(4,5)6)17(26)25-11-12-33-13-24(25,10)16(14)32-20(29)23(7,8)9/h14-16H,11-13H2,1-10H3/t14-,15-,16+,24+/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)O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)CO[C@H](O6)C7=CC=CC=C7)OCC8=CC=CC=C8)OC(=O)C)C)C
InChI: InChI=1S/C49H68O7/c1-31(2)14-13-15-32(3)39-22-23-40-38-21-20-36-28-37(24-26-48(36,5)41(38)25-27-49(39,40)6)54-47-45(53-33(4)50)44(51-29-34-16-9-7-10-17-34)43-42(55-47)30-52-46(56-43)35-18-11-8-12-19-35/h7-12,16-20,31-32,37-47H,13-15,21-30H2,1-6H3/t32-,37+,38+,39-,40+,41+,42-,43-,44+,45-,46-,47-,48+,49-/m1/s1
SMILES: CO[C@H]1[C@@H](O[C@@H]2COC(=O)CCC(C(CCC(=O)O[C@H]2[C@@H]1OC)O)O)CC3=CC=CC=C3
InChI: InChI=1S/C23H32O9/c1-28-21-17(12-14-6-4-3-5-7-14)31-18-13-30-19(26)10-8-15(24)16(25)9-11-20(27)32-22(18)23(21)29-2/h3-7,15-18,21-25H,8-13H2,1-2H3/t15?,16?,17-,18+,21-,22+,23+/m0/s1
SMILES: CC1=C(C=CC2=C1N[C@@H]([C@H]3[C@H]2C=CC3)C4=CC=CC=C4F)C(=O)O
InChI: InChI=1S/C20H18FNO2/c1-11-12(20(23)24)9-10-15-13-6-4-7-14(13)19(22-18(11)15)16-5-2-3-8-17(16)21/h2-6,8-10,13-14,19,22H,7H2,1H3,(H,23,24)/t13-,14-,19+/m1/s1
SMILES: CC[C@H](C)/C=C(\C)/[C@@H]1[C@](C(=O)C(=CN1CC(C)C)C(=O)CC)(C)O
InChI: InChI=1S/C20H33NO3/c1-8-14(5)10-15(6)18-20(7,24)19(23)16(17(22)9-2)12-21(18)11-13(3)4/h10,12-14,18,24H,8-9,11H2,1-7H3/b15-10+/t14-,18+,20-/m0/s1