EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC1=C(C(=CC(=C1)[C@@H]2[C@@H](C(=C)NC(=S)N2)C(=O)OCC)Cl)OCC3=CC=CC=C3
InChI: InChI=1S/C23H25ClN2O4S/c1-4-28-18-12-16(11-17(24)21(18)30-13-15-9-7-6-8-10-15)20-19(22(27)29-5-2)14(3)25-23(31)26-20/h6-12,19-20H,3-5,13H2,1-2H3,(H2,25,26,31)/t19-,20-/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC(=O)NC3=C(N=CC=C3)Cl
InChI: InChI=1S/C17H16ClN3O5/c18-15-12(6-3-7-19-15)20-13(22)9-26-14(23)8-21-16(24)10-4-1-2-5-11(10)17(21)25/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,22)/t10-,11-/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19-,20+,21-/m0/s1
SMILES: CCOC(C)OC(C)(C)C#CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CCCC2=O)C
InChI: InChI=1S/C22H36O3/c1-7-24-17(3)25-21(4,5)14-8-10-16(2)18-12-13-19-20(23)11-9-15-22(18,19)6/h16-19H,7,9-13,15H2,1-6H3/t16-,17?,18-,19-,22-/m1/s1
SMILES: COC1=CC=CC=C1CN[C@@H]2[C@@H](N3[C@@H]4CCC[C@H]3CC2C4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C31H36N2O/c1-34-28-18-9-8-15-24(28)21-32-30-25-19-26-16-10-17-27(20-25)33(26)31(30)29(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25-27,29-32H,10,16-17,19-21H2,1H3/t25?,26-,27+,30-,31-/m0/s1
SMILES: COC(=O)[C@H]1[C@@H]2C(=O)N(C(=C)[C@@H](O2)O1)CC3=CC=CC=C3
InChI: InChI=1S/C15H15NO5/c1-9-15-20-11(12(21-15)14(18)19-2)13(17)16(9)8-10-6-4-3-5-7-10/h3-7,11-12,15H,1,8H2,2H3/t11-,12-,15+/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]5CCCN5C(=O)C(F)(F)F)CN6C=NC7=CC=CC=C76
InChI: InChI=1S/C40H39F3N4O5/c1-25-35(22-46-24-45-32-8-2-3-9-33(32)46)51-38(52-36(25)29-13-11-26(23-48)12-14-29)30-17-15-28(16-18-30)31-7-4-6-27(20-31)21-44-37(49)34-10-5-19-47(34)39(50)40(41,42)43/h2-4,6-9,11-18,20,24-25,34-36,38,48H,5,10,19,21-23H2,1H3,(H,44,49)/t25-,34+,35+,36+,38+/m1/s1
SMILES: CC(=O)CC[C@H]1C(=CC[C@@H]2[C@@]1(CCCC2(C)C)C)C(=O)OC
InChI: InChI=1S/C19H30O3/c1-13(20)7-9-15-14(17(21)22-5)8-10-16-18(2,3)11-6-12-19(15,16)4/h8,15-16H,6-7,9-12H2,1-5H3/t15-,16-,19+/m0/s1
SMILES: C[C@]1\2CC[C@H]3[C@H]([C@@H]1CC/C2=C(/CO)\F)CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C27H45FO2Si/c1-25(2,3)31(6,7)30-19-12-14-26(4)18(16-19)8-9-20-21-10-11-23(24(28)17-29)27(21,5)15-13-22(20)26/h8,19-22,29H,9-17H2,1-7H3/b24-23+/t19-,20-,21-,22-,26-,27-/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C4=CC=CC=C4C=C3)C5=CC=C(C=C5)Br
InChI: InChI=1S/C22H18BrN/c23-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)24-22/h1-6,8-13,18-19,22,24H,7H2/t18-,19+,22+/m1/s1
SMILES: CN([C@H](CC1=CC=CC=C1)C(=O)NCCO)C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC=C(C=C6)C=COCCO)OCO5
InChI: InChI=1S/C33H39N3O10/c1-35(24(30(39)34-12-13-37)17-22-5-3-2-4-6-22)32(41)33-18-25-26-27(44-20-43-26)29(33)46-36(28(33)31(40)45-25)19-23-9-7-21(8-10-23)11-15-42-16-14-38/h2-11,15,24-29,37-38H,12-14,16-20H2,1H3,(H,34,39)/t24-,25-,26+,27+,28+,29-,33+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](CC2=C(C1=O)[C@@H](C(=C(N2)C)C(=O)OCC)C3=C(C(=CC=C3)OC)OC)C4=CC(=CC=C4)OC
InChI: InChI=1S/C31H35NO8/c1-7-39-30(34)24-17(3)32-22-16-21(18-11-9-12-19(15-18)36-4)26(31(35)40-8-2)28(33)27(22)25(24)20-13-10-14-23(37-5)29(20)38-6/h9-15,21,25-26,32H,7-8,16H2,1-6H3/t21-,25+,26-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OCC(COP(=O)(O)O)OP(=O)(O)O)O)O)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C21H40O23P2/c1-6-18(43-21-16(29)12(25)10(23)8(2-22)41-21)14(27)17(30)19(40-6)38-5-9-11(24)13(26)15(28)20(42-9)37-3-7(44-46(34,35)36)4-39-45(31,32)33/h6-30H,2-5H2,1H3,(H2,31,32,33)(H2,34,35,36)/t6-,7?,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,18-,19+,20+,21-/m0/s1
SMILES: C1=CC=C2C(=C1)[C@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)Cl)[N+](=O)[O-])C[N+](=O)[O-]
InChI: InChI=1S/C16H13ClN2O5/c17-11-7-5-10(6-8-11)16-15(19(22)23)13(9-18(20)21)12-3-1-2-4-14(12)24-16/h1-8,13,15-16H,9H2/t13-,15+,16+/m1/s1
SMILES: CCOC(=O)C1=C(N=C([C@H]([C@@H]1C2=CC=C(C=C2)Br)C(=O)OC)C)C
InChI: InChI=1S/C18H20BrNO4/c1-5-24-18(22)15-11(3)20-10(2)14(17(21)23-4)16(15)12-6-8-13(19)9-7-12/h6-9,14,16H,5H2,1-4H3/t14-,16+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2C)COC3=C(C=C(C=C3)C)C
InChI: InChI=1S/C21H30N4O2S/c1-14-9-10-18(16(3)11-14)27-12-19-23-24-21(25(19)4)28-13-20(26)22-17-8-6-5-7-15(17)2/h9-11,15,17H,5-8,12-13H2,1-4H3,(H,22,26)/t15-,17+/m0/s1
SMILES: CC1=CC=C(C=C1)C2=NN=NN2[C@H]3C/C(=N/NC(=S)N)/[C@@H]4OC[C@H]3O4
InChI: InChI=1S/C15H17N7O2S/c1-8-2-4-9(5-3-8)13-18-20-21-22(13)11-6-10(17-19-15(16)25)14-23-7-12(11)24-14/h2-5,11-12,14H,6-7H2,1H3,(H3,16,19,25)/b17-10-/t11-,12+,14+/m0/s1
SMILES: CC(=O)O[C@H]1[C@H](O/C(=C\C#CC#CC2=CC=CC=C2)/[C@@H]1OC(=O)C)[C@H]3COC(O3)(C)C
InChI: InChI=1S/C24H24O7/c1-16(25)28-21-19(14-10-6-9-13-18-11-7-5-8-12-18)30-22(23(21)29-17(2)26)20-15-27-24(3,4)31-20/h5,7-8,11-12,14,20-23H,15H2,1-4H3/b19-14-/t20-,21+,22-,23-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCN(C2)C)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI: InChI=1S/C20H33NO/c1-19-9-7-18-16(17(19)8-11-21(3)13-19)5-4-14-12-15(22)6-10-20(14,18)2/h4,15-18,22H,5-13H2,1-3H3/t15-,16-,17-,18-,19+,20-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=NN=C3N2C(=CC(=N3)C)C
InChI: InChI=1S/C17H25N5OS/c1-10-6-5-7-14(13(10)4)19-15(23)9-24-17-21-20-16-18-11(2)8-12(3)22(16)17/h8,10,13-14H,5-7,9H2,1-4H3,(H,19,23)/t10-,13-,14+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC=CC=C2SCC(=O)C
InChI: InChI=1S/C19H25NO4S/c1-13-7-3-5-9-16(13)20-18(22)11-24-19(23)15-8-4-6-10-17(15)25-12-14(2)21/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3,(H,20,22)/t13-,16-/m0/s1
SMILES: C/C=C(\C)/C(=O)C[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C
InChI: InChI=1S/C20H34O2/c1-7-14(2)15(21)13-17-19(5)11-8-10-18(3,4)16(19)9-12-20(17,6)22/h7,16-17,22H,8-13H2,1-6H3/b14-7+/t16-,17+,19-,20+/m0/s1
SMILES: CCC(=O)C1=CC=C(C=C1)OCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C
InChI: InChI=1S/C19H26N2O4/c1-3-17(22)14-8-10-15(11-9-14)25-12-18(23)21-19(24)20-16-7-5-4-6-13(16)2/h8-11,13,16H,3-7,12H2,1-2H3,(H2,20,21,23,24)/t13-,16-/m0/s1
SMILES: CC(=O)O[C@H]1CCC([C@@H]2[C@@]1(C3=CC[C@@H]4C[C@@]3(CC2)C(=O)C4=C)C)(C)C
InChI: InChI=1S/C22H30O3/c1-13-15-6-7-17-21(5)16(8-11-22(17,12-15)19(13)24)20(3,4)10-9-18(21)25-14(2)23/h7,15-16,18H,1,6,8-12H2,2-5H3/t15-,16-,18+,21-,22-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H]([C@@H]([C@](CC1=O)(C)O)C(=O)OCC)C2=CC(=CC=C2)OC
InChI: InChI=1S/C20H26O7/c1-5-26-18(22)16-14(21)11-20(3,24)17(19(23)27-6-2)15(16)12-8-7-9-13(10-12)25-4/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16+,17-,20-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C)O)O)O
InChI: InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-38-30(49)27(46)24(43)21(12-39)54-38)11-19(41)22-25(44)35(33(55-34(18)22)16-6-8-17(40)9-7-16)57-37-31(50)28(47)32(15(4)52-37)56-36-29(48)26(45)23(42)14(3)51-36/h5-9,11,14-15,21,23-24,26-32,36-43,45-50H,10,12H2,1-4H3/t14-,15-,21+,23-,24+,26+,27-,28-,29+,30+,31+,32-,36-,37-,38+/m0/s1
SMILES: C[C@@H]1CC[C@@H](C[C@@H]1OC[C@@H](CN2CCN(CC2)CC3=CC4=C(C=C3)OCO4)O)C(C)C
InChI: InChI=1S/C25H40N2O4/c1-18(2)21-6-4-19(3)24(13-21)29-16-22(28)15-27-10-8-26(9-11-27)14-20-5-7-23-25(12-20)31-17-30-23/h5,7,12,18-19,21-22,24,28H,4,6,8-11,13-17H2,1-3H3/t19-,21+,22-,24+/m1/s1
SMILES: CC1=CC(=CC(=C1OC)C/C=C(\C)/CC(=O)C[C@@]2(C[C@H]3C(=O)CC(=O)C[C@@]2(C3(C)C)C)C)OC
InChI: InChI=1S/C29H40O5/c1-18(9-10-20-13-23(33-7)12-19(2)26(20)34-8)11-21(30)15-28(5)17-24-25(32)14-22(31)16-29(28,6)27(24,3)4/h9,12-13,24H,10-11,14-17H2,1-8H3/b18-9+/t24-,28+,29+/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=CC(=C7)Cl)O)C(=O)N(C5=O)CCC8=CC=C(C=C8)O
InChI: InChI=1S/C41H36ClN3O6/c1-23-7-12-27(13-8-23)43-45-38(49)33-22-31-29(16-17-30-35(31)39(50)44(37(30)48)20-19-24-9-14-28(46)15-10-24)36(32-21-26(42)11-18-34(32)47)41(33,40(45)51)25-5-3-2-4-6-25/h2-16,18,21,30-31,33,35-36,43,46-47H,17,19-20,22H2,1H3/t30-,31+,33-,35-,36+,41+/m0/s1
SMILES: CC(C)[C@@H]1[C@H](N(C(=O)[C@H](N1)CC=C)CC2=CC=CC=C2)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H40N2O2Si/c1-9-13-20-23(27)26(16-19-14-11-10-12-15-19)21(22(25-20)18(2)3)17-28-29(7,8)24(4,5)6/h9-12,14-15,18,20-22,25H,1,13,16-17H2,2-8H3/t20-,21-,22-/m1/s1
SMILES: COC1=CC=C(C=C1)CN2C(=O)[C@H]3[C@@H](N[C@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O)CCSC
InChI: InChI=1S/C24H25N3O4S/c1-31-15-9-7-14(8-10-15)13-27-21(28)19-18(11-12-32-2)26-24(20(19)22(27)29)16-5-3-4-6-17(16)25-23(24)30/h3-10,18-20,26H,11-13H2,1-2H3,(H,25,30)/t18-,19-,20-,24-/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)NC(=O)CCCC(=O)O)CN4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C34H40N4O8/c1-23-30(21-36-17-19-37(20-18-36)28-13-15-29(16-14-28)38(43)44)45-34(46-33(23)25-7-5-24(22-39)6-8-25)26-9-11-27(12-10-26)35-31(40)3-2-4-32(41)42/h5-16,23,30,33-34,39H,2-4,17-22H2,1H3,(H,35,40)(H,41,42)/t23-,30+,33+,34+/m1/s1
SMILES: C[C@]12CCCC([C@@H]1CC3=C(C2)[C@H]4[C@@H](O3)OC5=C6C=CC(=C5O4)CCC7=CC=C(C=C7)OC8=C(C=CC(=C8)CCC9=CC(=CC=C9)O6)O)(C)C
InChI: InChI=1S/C43H44O6/c1-42(2)20-5-21-43(3)25-32-35(24-37(42)43)47-41-39(32)48-38-29-14-10-26-11-16-30(17-12-26)45-36-23-28(13-18-33(36)44)9-8-27-6-4-7-31(22-27)46-34(19-15-29)40(38)49-41/h4,6-7,11-13,15-19,22-23,37,39,41,44H,5,8-10,14,20-21,24-25H2,1-3H3/t37-,39-,41-,43+/m0/s1
SMILES: CC1=CC(=CC=C1)CCC[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=C3)CCCCC(=O)O)O)O
InChI: InChI=1S/C26H36O4/c1-18-6-4-8-19(14-18)9-5-10-22(27)12-13-23-24-16-20(7-2-3-11-26(29)30)15-21(24)17-25(23)28/h4,6,8,12-15,21-25,27-28H,2-3,5,7,9-11,16-17H2,1H3,(H,29,30)/b13-12+/t21-,22-,23+,24-,25+/m0/s1
SMILES: CCOC(=O)C1(CC[C@H]([C@@H](C1)/C=C/[C@H]2[C@@H](CCCO2)C)CC=C)C(=O)OCC
InChI: InChI=1S/C23H36O5/c1-5-9-18-13-14-23(21(24)26-6-2,22(25)27-7-3)16-19(18)11-12-20-17(4)10-8-15-28-20/h5,11-12,17-20H,1,6-10,13-16H2,2-4H3/b12-11+/t17-,18-,19-,20+/m1/s1
SMILES: C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI: InChI=1S/C21H20O10/c22-8-13-15(24)17(26)19(28)21(31-13)29-10-6-11(23)14-12(7-10)30-20(18(27)16(14)25)9-4-2-1-3-5-9/h1-7,13,15,17,19,21-24,26-28H,8H2/t13-,15-,17+,19-,21-/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)P2(=O)C[C@]3([C@H]4[C@@H]([C@@H]2C=C3Cl)C(=O)N(C4=O)C5=CC=CC=C5)C)C
InChI: InChI=1S/C25H25ClNO3P/c1-14-10-15(2)22(16(3)11-14)31(30)13-25(4)19(26)12-18(31)20-21(25)24(29)27(23(20)28)17-8-6-5-7-9-17/h5-12,18,20-21H,13H2,1-4H3/t18-,20+,21-,25+,31?/m0/s1
SMILES: C[C@@]12CC[C@@]3(CO1)[C@@H]([C@@H]2Br)O[C@@H]4CC[C@]3([C@]45CO5)C
InChI: InChI=1S/C15H21BrO3/c1-12-5-6-14(7-17-12)11(10(12)16)19-9-3-4-13(14,2)15(9)8-18-15/h9-11H,3-8H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+/m1/s1
SMILES: C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl
InChI: InChI=1S/C17H17ClN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
SMILES: CCC[C@@H](C(=O)C(=O)NOC(C)(C)C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4
InChI: InChI=1S/C38H59N7O7/c1-8-14-25(30(46)35(50)44-52-38(5,6)7)41-33(48)28-21-24-17-12-13-18-27(24)45(28)36(51)31(37(2,3)4)43-34(49)29(23-15-10-9-11-16-23)42-32(47)26-22-39-19-20-40-26/h19-20,22-25,27-29,31H,8-18,21H2,1-7H3,(H,41,48)(H,42,47)(H,43,49)(H,44,50)/t24-,25-,27-,28-,29-,31+/m0/s1
SMILES: C[C@@H]1[C@@H]2C[C@H](C1(C)C)C[C@]23OC[C@H](O3)CCl
InChI: InChI=1S/C13H21ClO2/c1-8-11-4-9(12(8,2)3)5-13(11)15-7-10(6-14)16-13/h8-11H,4-7H2,1-3H3/t8-,9+,10-,11+,13-/m1/s1
SMILES: C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2C=CC4=C5CC(CCC5([C@@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O
InChI: InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21?,22?,23-,24+,26-,27-,28+,29+,30?/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN=[N+]=[N-])F
InChI: InChI=1S/C10H12FN5O3/c1-5-4-16(10(18)14-9(5)17)8-2-6(11)7(19-8)3-13-15-12/h4,6-8H,2-3H2,1H3,(H,14,17,18)/t6-,7+,8+/m0/s1
SMILES: CCCCCCCCCC(=O)OC[C@H](C1C(=O)C(C(=O)O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI: InChI=1S/C22H36O12/c1-2-3-4-5-6-7-8-9-14(25)31-11-12(24)19-18(29)20(21(30)33-19)34-22-17(28)16(27)15(26)13(10-23)32-22/h12-13,15-17,19-20,22-24,26-28H,2-11H2,1H3/t12-,13-,15-,16+,17-,19?,20?,22-/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)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C)C
InChI: InChI=1S/C37H63NO4/c1-23(2)12-11-13-25(5)29-16-17-30-28-15-14-26-22-27(18-20-36(26,9)31(28)19-21-37(29,30)10)41-33(39)32(24(3)4)38-34(40)42-35(6,7)8/h14,23-25,27-32H,11-13,15-22H2,1-10H3,(H,38,40)/t25-,27+,28+,29-,30+,31+,32+,36+,37-/m1/s1
SMILES: C[C@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)NCCCCCCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C37H53N3O16/c1-22(39-37(48)52-20-27-14-10-9-11-15-27)34(46)40-28(16-17-30(45)49-6)35(47)38-18-12-7-8-13-19-50-36-33(55-26(5)44)32(54-25(4)43)31(53-24(3)42)29(56-36)21-51-23(2)41/h9-11,14-15,22,28-29,31-33,36H,7-8,12-13,16-21H2,1-6H3,(H,38,47)(H,39,48)(H,40,46)/t22-,28+,29-,31-,32+,33+,36-/m1/s1
SMILES: CC1(O[C@@H]([C@@H](O1)[C@@H](COS(=O)(=O)C)OC=O)C#N)C
InChI: InChI=1S/C10H15NO7S/c1-10(2)17-7(4-11)9(18-10)8(15-6-12)5-16-19(3,13)14/h6-9H,5H2,1-3H3/t7-,8-,9-/m1/s1
SMILES: C[C@H]1CC(=O)[C@H]2[C@@H]1N(O[C@@H]2C)CC3=CC=CC=C3
InChI: InChI=1S/C15H19NO2/c1-10-8-13(17)14-11(2)18-16(15(10)14)9-12-6-4-3-5-7-12/h3-7,10-11,14-15H,8-9H2,1-2H3/t10-,11+,14-,15+/m0/s1
SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)N2C=CC(=O)C[C@@H]2C3=CC(=CC=C3)OC)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI: InChI=1S/C38H55NO11/c1-35(2,3)31(41)46-21-26-27(48-32(42)36(4,5)6)28(49-33(43)37(7,8)9)29(50-34(44)38(10,11)12)30(47-26)39-18-17-23(40)20-25(39)22-15-14-16-24(19-22)45-13/h14-19,25-30H,20-21H2,1-13H3/t25-,26-,27+,28+,29-,30-/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/C)CCC=C2CO)C
InChI: InChI=1S/C20H34O2/c1-15(10-13-21)8-11-19(3)16(2)9-12-20(4)17(14-22)6-5-7-18(19)20/h6,10,16,18,21-22H,5,7-9,11-14H2,1-4H3/b15-10+/t16-,18-,19+,20+/m1/s1
SMILES: CCCN(CCC)C(=O)[C@@]1(C[C@@H]1C[NH3+])C2=CC=CC=C2.C(=O)(C(=O)[O-])O
InChI: InChI=1S/C17H26N2O.C2H2O4/c1-3-10-19(11-4-2)16(20)17(12-15(17)13-18)14-8-6-5-7-9-14;3-1(4)2(5)6/h5-9,15H,3-4,10-13,18H2,1-2H3;(H,3,4)(H,5,6)/t15-,17+;/m1./s1
SMILES: C[C@H]1[C@@H]2CC[C@]3(CCC(=O)OC([C@@H]3[C@H]2OC1=O)C)C
InChI: InChI=1S/C15H22O4/c1-8-10-4-6-15(3)7-5-11(16)18-9(2)12(15)13(10)19-14(8)17/h8-10,12-13H,4-7H2,1-3H3/t8-,9?,10-,12+,13-,15-/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)CCC[NH+]2CN3C=C(C=CC3=S)S(=O)(=O)N4CCOCC4
InChI: InChI=1S/C19H29N3O3S2/c23-27(24,22-10-12-25-13-11-22)17-7-8-19(26)21(14-17)15-20-9-3-5-16-4-1-2-6-18(16)20/h7-8,14,16,18H,1-6,9-13,15H2/p+1/t16-,18+/m1/s1
SMILES: CC1([C@H]2CC[C@]3(C2)[C@]1([C@H](CC[C@@H]3OC4CCCCO4)OS(=O)(=O)C)O)C
InChI: InChI=1S/C19H32O6S/c1-17(2)13-9-10-18(12-13)14(24-16-6-4-5-11-23-16)7-8-15(19(17,18)20)25-26(3,21)22/h13-16,20H,4-12H2,1-3H3/t13-,14-,15-,16?,18+,19+/m0/s1
SMILES: C[C@H]1[C@@H](C=C[C@@H](C(=C1O[Si](C)(C)C(C)(C)C)C)CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H46O4Si2/c1-17-19(16-21(25)26-9)14-15-20(27-29(10,11)23(3,4)5)18(2)22(17)28-30(12,13)24(6,7)8/h14-15,18-20H,16H2,1-13H3/t18-,19+,20+/m0/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=C(C=C3)I)C(=O)OC4=CC=CC=C4
InChI: InChI=1S/C22H22INO4/c1-24-16-11-12-18(24)20(22(26)27-17-5-3-2-4-6-17)19(13-16)28-21(25)14-7-9-15(23)10-8-14/h2-10,16,18-20H,11-13H2,1H3/t16-,18+,19-,20+/m0/s1
SMILES: CCCCN1[C@H]([C@@H](CC1=O)C(=O)NC2=C(C=CS2)C#N)C3=CC=C(C=C3)OC
InChI: InChI=1S/C21H23N3O3S/c1-3-4-10-24-18(25)12-17(19(24)14-5-7-16(27-2)8-6-14)20(26)23-21-15(13-22)9-11-28-21/h5-9,11,17,19H,3-4,10,12H2,1-2H3,(H,23,26)/t17-,19+/m1/s1
SMILES: CCC1=CC=C(C=C1)CC2=C(N=C(C=C2C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C22H29NO6/c1-4-14-5-7-15(8-6-14)10-16-12(2)9-13(3)23-21(16)29-22-20(27)19(26)18(25)17(11-24)28-22/h5-9,17-20,22,24-27H,4,10-11H2,1-3H3/t17-,18-,19+,20-,22+/m1/s1
SMILES: C[C@@H]1CC[C@]2(C([C@H]1C)[C@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2=O)C)(C)C)OC(=O)C)C)C)C
InChI: InChI=1S/C32H50O3/c1-19-10-14-32(9)25(34)18-24-30(7)15-11-22-28(4,5)26(35-21(3)33)13-17-29(22,6)23(30)12-16-31(24,8)27(32)20(19)2/h18-20,22-23,26-27H,10-17H2,1-9H3/t19-,20+,22+,23-,26+,27?,29+,30-,31+,32-/m1/s1
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4([C@H]5CN5)O)C)O
InChI: InChI=1S/C21H33NO2/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,24)18-12-22-18/h3,14-18,22-24H,4-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1
SMILES: COC(=O)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2N(CC3)C(=O)OCC4=CC=CC=C4)CCCO
InChI: InChI=1S/C24H28N2O5/c1-30-23(28)17-9-10-21-19(14-17)22-18(20(25-21)8-5-13-27)11-12-26(22)24(29)31-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18,20,22,25,27H,5,8,11-13,15H2,1H3/t18-,20-,22-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CSC=C3.C(=O)(C(=O)O)O
InChI: InChI=1S/C19H22N2O3S2.C2H2O4/c1-13(22)24-17-18(14-8-11-25-12-14)26-16-7-5-4-6-15(16)21(19(17)23)10-9-20(2)3;3-1(4)2(5)6/h4-8,11-12,17-18H,9-10H2,1-3H3;(H,3,4)(H,5,6)/t17-,18+;/m1./s1
SMILES: C[C@@H]1CC2=C([C@@H]3[NH+]1C[C@@H]4[C@@H]3CC=CC4)NC5=CC=CC=C25
InChI: InChI=1S/C19H22N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-5,8-9,12-14,19-20H,6-7,10-11H2,1H3/p+1/t12-,13-,14+,19-/m1/s1
SMILES: CC(=C1[C@@H]2CC[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCC4=CC(=C(C=C4)OC)OC)C
InChI: InChI=1S/C22H27NO4/c1-12(2)18-14-6-7-15(18)20-19(14)21(24)23(22(20)25)10-9-13-5-8-16(26-3)17(11-13)27-4/h5,8,11,14-15,19-20H,6-7,9-10H2,1-4H3/t14-,15-,19-,20+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OS(=O)(=O)C
InChI: InChI=1S/C30H30N2O7S/c1-21-19-32(29(34)31-28(21)33)27-18-25(39-40(2,35)36)26(38-27)20-37-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-27H,18,20H2,1-2H3,(H,31,33,34)/t25-,26+,27+/m0/s1
SMILES: CC1=CC2=C(C=C1)NC(=O)[C@]23[C@H]4[C@@H]([C@H]5N3CCC5)C(=O)N(C4=O)C6=CC=CC=C6OC
InChI: InChI=1S/C24H23N3O4/c1-13-9-10-15-14(12-13)24(23(30)25-15)20-19(17-7-5-11-26(17)24)21(28)27(22(20)29)16-6-3-4-8-18(16)31-2/h3-4,6,8-10,12,17,19-20H,5,7,11H2,1-2H3,(H,25,30)/t17-,19+,20-,24+/m0/s1
SMILES: C1C[C@H]2[C@H](N(N=C2/C(=C/C3=CC=CO3)/C1)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C24H21N3O3/c28-27(29)20-11-4-8-18(15-20)24-22-13-5-7-17(16-21-12-6-14-30-21)23(22)25-26(24)19-9-2-1-3-10-19/h1-4,6,8-12,14-16,22,24H,5,7,13H2/b17-16+/t22-,24-/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@H](C4)OC(=O)CC[NH+]5CCOCC5)C
InChI: InChI=1S/C26H39NO4/c1-25-10-7-19(31-24(29)9-12-27-13-15-30-16-14-27)17-18(25)3-4-20-21-5-6-23(28)26(21,2)11-8-22(20)25/h3,19-22H,4-17H2,1-2H3/p+1/t19-,20+,21+,22-,25+,26-/m1/s1
SMILES: C[C@@H]1[C@H]([C@]2([C@@H]([C@@H]1O)OC(O2)(C)C)CO)CO
InChI: InChI=1S/C11H20O5/c1-6-7(4-12)11(5-13)9(8(6)14)15-10(2,3)16-11/h6-9,12-14H,4-5H2,1-3H3/t6-,7-,8-,9-,11+/m1/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)C3=C(N(C(=C3)C)CC=C)C
InChI: InChI=1S/C21H22N2O2/c1-5-8-23-14(3)10-19(15(23)4)21(24)16(12-22)11-17-6-7-20(25-17)18-9-13(18)2/h5-7,10-11,13,18H,1,8-9H2,2-4H3/b16-11+/t13-,18-/m0/s1
SMILES: CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C4=C(C=CC(=C4)F)NC3=O)N[C@@H]2C(C)C
InChI: InChI=1S/C20H24FN3O3/c1-5-10(4)24-17(25)14-15(18(24)26)20(23-16(14)9(2)3)12-8-11(21)6-7-13(12)22-19(20)27/h6-10,14-16,23H,5H2,1-4H3,(H,22,27)/t10-,14+,15+,16-,20+/m1/s1
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O.Cl
InChI: InChI=1S/C14H26N4O11P2.ClH/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21;/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25);1H/t9-,11-,12-,13-;/m1./s1
SMILES: CC(C)NC(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CN3C=C(N=N3)C[NH3+]
InChI: InChI=1S/C15H26N6O/c1-10(2)17-15(22)14-9-20-4-3-11(14)5-13(20)8-21-7-12(6-16)18-19-21/h7,10-11,13-14H,3-6,8-9,16H2,1-2H3,(H,17,22)/p+2/t11-,13-,14+/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)C3=CC4=C(CC5=CC=CC=C54)C=C3
InChI: InChI=1S/C24H24N2O3/c1-15-6-4-5-11-24(15)22(28)26(23(29)25-24)14-21(27)18-10-9-17-12-16-7-2-3-8-19(16)20(17)13-18/h2-3,7-10,13,15H,4-6,11-12,14H2,1H3,(H,25,29)/t15-,24-/m1/s1
SMILES: CCC1=CC=C(C=C1)CC2=CC=CC=C2N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C21H27NO5/c1-2-13-7-9-14(10-8-13)11-15-5-3-4-6-16(15)22-21-20(26)19(25)18(24)17(12-23)27-21/h3-10,17-26H,2,11-12H2,1H3/t17-,18-,19+,20-,21-/m1/s1
SMILES: CC[C@H](C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=CC(=C4)O2)OC)NC
InChI: InChI=1S/C32H47N5O6/c1-7-20(4)27(33-5)30(39)35-23(17-19(2)3)31(40)37-16-13-26-28(37)32(41)36-15-8-9-24(36)29(38)34-14-12-21-18-22(43-26)10-11-25(21)42-6/h10-12,14,18-20,23-24,26-28,33H,7-9,13,15-17H2,1-6H3,(H,34,38)(H,35,39)/b14-12-/t20-,23-,24-,26-,27+,28-/m0/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@H]([C@H]3[C@@H](C2)OC(=O)C3=C)O)C
InChI: InChI=1S/C15H20O3/c1-8-5-4-6-10-7-11-12(9(2)14(17)18-11)13(16)15(8,10)3/h6,8,11-13,16H,2,4-5,7H2,1,3H3/t8-,11+,12+,13-,15+/m0/s1
SMILES: CN(CC#CC1=CC2=C(C=C1)NC(=O)[C@]23[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCCCCCC8)CC9=CC=CC=C9
InChI: InChI=1S/C53H54N4O6/c1-55(36-38-19-8-5-9-20-38)30-18-21-37-28-29-43-42(35-37)53(52(61)54-43)45(50(59)56-31-16-3-2-4-17-32-56)47-51(60)63-48(40-24-12-7-13-25-40)46(39-22-10-6-11-23-39)57(47)49(53)41-26-14-15-27-44(41)62-34-33-58/h5-15,19-20,22-29,35,45-49,58H,2-4,16-17,30-34,36H2,1H3,(H,54,61)/t45-,46-,47-,48+,49+,53-/m0/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)C9=CC=C(C=C9)C#N)OCC=C)OC
InChI: InChI=1S/C57H64N4O13/c1-4-26-71-57-51(61(55(64)38-17-14-36(33-58)15-18-38)34-37-16-22-48-50(28-37)70-35-69-48)32-46(60-74-52-13-7-10-27-68-52)43-29-39(11-5-8-24-62)42(12-6-9-25-63)53(54(43)57)44-30-41(20-23-47(44)73-57)72-56(65)59-45-21-19-40(66-2)31-49(45)67-3/h4,14-23,28-31,39,42,51-54,62-63H,1,5-13,24-27,32,34-35H2,2-3H3,(H,59,65)/t39-,42+,51-,52?,53+,54+,57+/m0/s1
SMILES: CCCN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)O
InChI: InChI=1S/C30H50N4O6S/c1-7-14-33-15-16-34(24(19-33)28(36)32-30(4,5)6)20-25(35)23(18-22-11-9-8-10-12-22)31-29(37)40-26-13-17-41(38,39)27(26)21(2)3/h8-12,21,23-27,35H,7,13-20H2,1-6H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
SMILES: CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NCCC3=CC=C(C=C3)Cl)O)O)N4C=CC(=O)NC4=O)O
InChI: InChI=1S/C25H29ClN4O11/c1-38-18-17(34)23(30-9-7-15(32)29-25(30)37)40-19(18)20(21(27)35)41-24-16(33)13(31)10-14(39-24)22(36)28-8-6-11-2-4-12(26)5-3-11/h2-5,7,9-10,13,16-20,23-24,31,33-34H,6,8H2,1H3,(H2,27,35)(H,28,36)(H,29,32,37)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
SMILES: CCN1C(=NC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCCCC6)C(=O)O
InChI: InChI=1S/C35H47N5O2/c1-2-40-34(36-32(37-40)22-26-12-6-3-7-13-26)29-18-20-38(21-19-29)23-30-24-39(25-31(30)27-14-8-4-9-15-27)33(35(41)42)28-16-10-5-11-17-28/h3-4,6-9,12-15,28-31,33H,2,5,10-11,16-25H2,1H3,(H,41,42)/t30-,31+,33+/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=CC=CC(=C1)CNC(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=CC=C4C=COCCO)OCO3
InChI: InChI=1S/C36H44N2O11/c1-36(2,3)49-31(41)12-11-27(21-40)38-34(43)25-9-6-7-23(17-25)20-37-33(42)26-18-29-32(47-22-46-29)30(19-26)48-35(44)28-10-5-4-8-24(28)13-15-45-16-14-39/h4-10,13,15,17-18,27,29-30,32,39-40H,11-12,14,16,19-22H2,1-3H3,(H,37,42)(H,38,43)/t27-,29+,30+,32+/m0/s1
SMILES: CC1=CC2=C(C=C1)C(=CO2)CC(=O)OCC(=O)N3CC[C@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C22H27NO4/c1-15-6-7-19-18(13-26-20(19)10-15)11-22(25)27-14-21(24)23-9-8-16-4-2-3-5-17(16)12-23/h6-7,10,13,16-17H,2-5,8-9,11-12,14H2,1H3/t16-,17-/m1/s1
SMILES: COC(=O)[C@H]1[C@@H](CC=C2[C@@H]1C[C@@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
InChI: InChI=1S/C21H24N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-6,15,17-19,22,24H,7-11H2,1H3/t15-,17+,18+,19+/m0/s1
SMILES: CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H]([C@H](C4)F)N
InChI: InChI=1S/C18H19F2N3O3/c1-8-15-10(9-2-3-9)4-11(18(25)26)17(24)23(15)6-13(20)16(8)22-5-12(19)14(21)7-22/h4,6,9,12,14H,2-3,5,7,21H2,1H3,(H,25,26)/t12-,14+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]12CC[C@@H](O2)N3C=NC4=C3N=CN=C4Cl
InChI: InChI=1S/C19H29ClN4O2Si/c1-18(2,3)27(4,5)26-13-7-6-9-19(13)10-8-14(25-19)24-12-23-15-16(20)21-11-22-17(15)24/h11-14H,6-10H2,1-5H3/t13-,14+,19-/m0/s1