EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CO[P@@](=O)(O[C@H]([C@@H]1Br)C2=CC=CC=C2)OC3=CC=CC=C3
InChI: InChI=1S/C16H16BrO4P/c17-15-11-12-19-22(18,20-14-9-5-2-6-10-14)21-16(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,22-/m1/s1
SMILES: C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1
SMILES: CC([C@H]1CC[C@@H]2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)C(=O)NCCCNCCCCNCCCN
InChI: InChI=1S/C32H58N4O5S/c1-23(30(37)36-21-7-20-35-18-5-4-17-34-19-6-16-33)27-10-11-28-26-9-8-24-22-25(41-42(38,39)40)12-14-31(24,2)29(26)13-15-32(27,28)3/h8,23,25-29,34-35H,4-7,9-22,33H2,1-3H3,(H,36,37)(H,38,39,40)/t23?,25-,26?,27+,28-,29?,31-,32+/m0/s1
SMILES: C[C@H]1CC2=C([C@H](CC(=O)N2)C3=CC(=C(C=C3)Cl)Cl)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C18H17Cl2NO4/c1-8-5-13-16(17(23)15(8)18(24)25-2)10(7-14(22)21-13)9-3-4-11(19)12(20)6-9/h3-4,6,8,10,15H,5,7H2,1-2H3,(H,21,22)/t8-,10+,15-/m0/s1
SMILES: C[C@@H]1CCC2[C@@]([C@@]13CCC(O3)(CC(=O)O)CO)(CC[C@@H]([C@@]2(C)CO)C)C
InChI: InChI=1S/C21H36O5/c1-14-7-8-19(4)16(18(14,3)12-22)6-5-15(2)21(19)10-9-20(13-23,26-21)11-17(24)25/h14-16,22-23H,5-13H2,1-4H3,(H,24,25)/t14-,15+,16?,18+,19-,20?,21+/m0/s1
SMILES: C/C=C(\CO)/C(=O)O[C@H]1[C@@H]([C@H](O[C@H]2[C@]1(O[C@H]3[C@@H](C2)O[C@H]([C@@H]3OC)N4C=NC5=C(N=CN=C54)N)O)C(=O)OC)O
InChI: InChI=1S/C23H29N5O11/c1-4-9(6-29)21(31)38-17-13(30)15(22(32)35-3)37-11-5-10-14(39-23(11,17)33)16(34-2)20(36-10)28-8-27-12-18(24)25-7-26-19(12)28/h4,7-8,10-11,13-17,20,29-30,33H,5-6H2,1-3H3,(H2,24,25,26)/b9-4+/t10-,11-,13-,14+,15+,16-,17+,20-,23-/m1/s1
SMILES: B1(OC(C(O1)(C)C)(C)C)/C(=C\[Si](C)(C)C)/[C@@H]2CCC3([C@H]2C)OCCO3
InChI: InChI=1S/C19H35BO4Si/c1-14-15(9-10-19(14)21-11-12-22-19)16(13-25(6,7)8)20-23-17(2,3)18(4,5)24-20/h13-15H,9-12H2,1-8H3/b16-13-/t14-,15+/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@H](CN1C(=O)OCC2=CC=CC=C2)O)N=[N+]=[N-]
InChI: InChI=1S/C15H20N4O3/c1-11-7-8-13(17-18-16)14(20)9-19(11)15(21)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,20H,7-10H2,1H3/t11-,13+,14+/m1/s1
SMILES: CN(CC#CC1=CC2=C(C=C1)N(C(=O)[C@]23[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)CC9=CC1=C(C=C9)OCO1)C(=O)OCCOC)CC1=CC=CC=C1
InChI: InChI=1S/C62H61N5O11/c1-63(39-43-13-6-3-7-14-43)28-12-15-42-20-26-50-49(37-42)62(60(71)66(50)61(72)75-36-35-73-2)53(58(69)65-31-29-64(30-32-65)40-44-21-27-51-52(38-44)77-41-76-51)55-59(70)78-56(46-18-10-5-11-19-46)54(45-16-8-4-9-17-45)67(55)57(62)47-22-24-48(25-23-47)74-34-33-68/h3-11,13-14,16-27,37-38,53-57,68H,28-36,39-41H2,1-2H3/t53-,54-,55-,56+,57+,62-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@](O2)(CN3CCN(CC3)C)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C36H48N4O8Si/c1-25-22-40(34(44)37-30(25)41)31-28(48-49(6,7)35(2,3)4)29(46-33(43)27-16-12-9-13-17-27)36(47-31,23-39-20-18-38(5)19-21-39)24-45-32(42)26-14-10-8-11-15-26/h8-17,22,28-29,31H,18-21,23-24H2,1-7H3,(H,37,41,44)/t28-,29-,31-,36-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@](O2)(CO)N3C=CC(=O)NC3=O)O)O
InChI: InChI=1S/C17H20N2O7/c20-10-17(19-7-6-13(21)18-16(19)24)15(23)14(22)12(26-17)9-25-8-11-4-2-1-3-5-11/h1-7,12,14-15,20,22-23H,8-10H2,(H,18,21,24)/t12-,14-,15-,17-/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C14H11Cl2NO2/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2/t9-,10-/m1/s1
SMILES: CC(C)[C@H](C(=O)OC)NC(=O)[C@@H]1[C@H](CCN1C(=O)CC(C)(C)C)NC(=O)NCC=C
InChI: InChI=1S/C21H36N4O5/c1-8-10-22-20(29)23-14-9-11-25(15(26)12-21(4,5)6)17(14)18(27)24-16(13(2)3)19(28)30-7/h8,13-14,16-17H,1,9-12H2,2-7H3,(H,24,27)(H2,22,23,29)/t14-,16+,17-/m0/s1
SMILES: C=C1COC2=CC3=CC=CC=C3C=C2C(=O)N[C@@H]4CCCC[C@@H]4NC(=O)C5=CC6=CC=CC=C6C=C5OC1
InChI: InChI=1S/C32H30N2O4/c1-20-18-37-29-16-23-10-4-2-8-21(23)14-25(29)31(35)33-27-12-6-7-13-28(27)34-32(36)26-15-22-9-3-5-11-24(22)17-30(26)38-19-20/h2-5,8-11,14-17,27-28H,1,6-7,12-13,18-19H2,(H,33,35)(H,34,36)/t27-,28+
SMILES: C[C@@H](CCC/C=C/[C@@H]1C[C@@H](C[C@@H]1C(=O)CP(=O)(OC)OC)OC2CCCCO2)OC(=O)C=O
InChI: InChI=1S/C23H37O9P/c1-17(31-22(26)15-24)9-5-4-6-10-18-13-19(32-23-11-7-8-12-30-23)14-20(18)21(25)16-33(27,28-2)29-3/h6,10,15,17-20,23H,4-5,7-9,11-14,16H2,1-3H3/b10-6+/t17-,18+,19-,20-,23?/m0/s1
SMILES: C1CC1NC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)OCC(C(F)F)(F)F)C=C3
InChI: InChI=1S/C15H17F4NO3/c16-14(17)15(18,19)6-23-13(22)11-8-2-1-7(5-8)10(11)12(21)20-9-3-4-9/h1-2,7-11,14H,3-6H2,(H,20,21)/t7-,8+,10-,11+/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)C
InChI: InChI=1S/C35H31ClN2O5/c1-18-14-20(15-19(2)30(18)39)29-24-12-13-25-28(33(42)37(3)31(25)40)26(24)17-27-32(41)38(23-11-7-10-22(36)16-23)34(43)35(27,29)21-8-5-4-6-9-21/h4-12,14-16,25-29,39H,13,17H2,1-3H3/t25-,26+,27-,28-,29-,35+/m0/s1
SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)N
InChI: InChI=1S/C37H61N11O13S/c1-19(2)13-20(14-28(51)48-61)34(57)45-23(15-26(38)49)36(59)44-22(10-11-31(54)55)35(58)42-16-29(52)41-17-30(53)43-21(33(39)56)7-5-6-12-40-27(50)9-4-3-8-25-32-24(18-62-25)46-37(60)47-32/h19-25,32,61H,3-18H2,1-2H3,(H2,38,49)(H2,39,56)(H,40,50)(H,41,52)(H,42,58)(H,43,53)(H,44,59)(H,45,57)(H,48,51)(H,54,55)(H2,46,47,60)/t20?,21-,22-,23-,24-,25-,32-/m0/s1
SMILES: C[C@H](CCC(C(C)C)OC1[C@@H]([C@@H]([C@@H](O1)CO)OC)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)[C@H]3C[C@H](C4[C@@]3(CCC5[C@]4(C[C@@H](C6[C@@]5(CC[C@@H]([C@@H]6O)O)C)O)O)C)O
InChI: InChI=1S/C38H66O14/c1-17(2)24(50-35-32(31(48-6)25(15-39)51-35)52-34-30(46)29(45)23(43)16-49-34)8-7-18(3)19-13-21(41)33-36(19,4)12-10-26-37(5)11-9-20(40)28(44)27(37)22(42)14-38(26,33)47/h17-35,39-47H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23-,24?,25+,26?,27?,28+,29+,30-,31-,32-,33?,34+,35?,36-,37-,38+/m1/s1
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=N)[Se])N
InChI: InChI=1S/C9H13N4O4Se/c10-7-4(8(11)18)13(2-12-7)9-6(16)5(15)3(1-14)17-9/h2-3,5-6,9,11,14-16H,1,10H2/t3-,5-,6-,9-/m1/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=CC(=C(C=C6)O)F)C(=O)N(C5=O)C7=CC=C(C=C7)C=CC8=C(C=CC(=C8)OC)OC)C(=O)N(C3=O)NC9=C(C=C(C=C9)Cl)Cl
InChI: InChI=1S/C49H40Cl2FN3O8/c1-61-32-14-9-29(10-15-32)49-37(46(58)55(48(49)60)53-40-19-11-30(50)24-38(40)51)25-36-34(44(49)28-8-20-41(56)39(52)23-28)17-18-35-43(36)47(59)54(45(35)57)31-12-5-26(6-13-31)4-7-27-22-33(62-2)16-21-42(27)63-3/h4-17,19-24,35-37,43-44,53,56H,18,25H2,1-3H3/t35-,36+,37-,43-,44-,49+/m0/s1
SMILES: C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C15H22N6O5S.C10H8O3S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-7H,(H,11,12,13)/t7-,8+,10+,11+,14+,27?;/m0./s1
SMILES: C[C@@H]1CC2=C([C@@H](NC3=CC=CC=C3N2)C4=CC(=C(C=C4)Cl)F)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C22H20ClFN2O3/c1-11-9-17-19(21(27)18(11)22(28)29-2)20(12-7-8-13(23)14(24)10-12)26-16-6-4-3-5-15(16)25-17/h3-8,10-11,18,20,25-26H,9H2,1-2H3/t11-,18+,20+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(C)OC(=O)CCCCCOC5=C(C=C(C=C5I)I)I)C)C
InChI: InChI=1S/C41H61I3O4/c1-26(2)11-10-12-27(3)33-16-17-34-32-15-14-29-23-31(18-20-40(29,5)35(32)19-21-41(33,34)6)47-28(4)48-38(45)13-8-7-9-22-46-39-36(43)24-30(42)25-37(39)44/h14,24-28,31-35H,7-13,15-23H2,1-6H3/t27-,28?,31+,32?,33-,34?,35?,40+,41-/m1/s1
SMILES: C1CCC2=C3CCCC[C@H]3[C@H]([C@@H]([C@@H]2C1)C(=O)C4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C22H26O3/c23-21(14-8-2-1-3-9-14)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)22(24)25/h1-3,8-9,17-20H,4-7,10-13H2,(H,24,25)/t17-,18-,19-,20-/m1/s1
SMILES: CC(C)C(=O)NC1=NC(=C2C(=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COC(=O)C(C)C)OC(=O)C(C)C)C4=CC=CS4
InChI: InChI=1S/C26H33N5O6S/c1-13(2)23(32)30-26-28-20(18-8-7-9-38-18)21-22(29-26)31(12-27-21)19-10-16(37-25(34)15(5)6)17(36-19)11-35-24(33)14(3)4/h7-9,12-17,19H,10-11H2,1-6H3,(H,28,29,30,32)/t16-,17+,19+/m0/s1
SMILES: C1C=C[C@H]2[C@H]1CN3[C@H]([C@H]4CC=C[C@@H]4C5=C3C2=CC6=CC=CC=C65)C(=O)O
InChI: InChI=1S/C23H21NO2/c25-23(26)22-18-10-4-9-17(18)20-16-7-2-1-5-13(16)11-19-15-8-3-6-14(15)12-24(22)21(19)20/h1-5,7-9,11,14-15,17-18,22H,6,10,12H2,(H,25,26)/t14-,15+,17+,18+,22-/m1/s1
SMILES: C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O)O
InChI: InChI=1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)N2[C@@]([C@@H]3CCCCCC3=N2)(C(F)(F)F)O
InChI: InChI=1S/C17H19F3N2O3/c1-25-12-9-7-11(8-10-12)15(23)22-16(24,17(18,19)20)13-5-3-2-4-6-14(13)21-22/h7-10,13,24H,2-6H2,1H3/t13-,16-/m1/s1
SMILES: CC(C)(C)OC(=O)N1[C@H](C(=O)O[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3)CC[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C57H61NO9/c1-57(2,3)67-56(60)58-47(55(59)66-51(46-32-20-9-21-33-46)50(58)45-30-18-8-19-31-45)34-35-48-52(62-37-42-24-12-5-13-25-42)54(64-39-44-28-16-7-17-29-44)53(63-38-43-26-14-6-15-27-43)49(65-48)40-61-36-41-22-10-4-11-23-41/h4-33,47-54H,34-40H2,1-3H3/t47-,48+,49+,50-,51+,52-,53+,54+/m0/s1
SMILES: CC1(CCC2(C(C1)C3=CCC4C5(CCCC(C5CCC4(C3(CC2O)C)C)(C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)O)C
InChI: InChI=1S/C35H56O9/c1-30(2)14-15-35(29(41)42)20(16-30)19-8-9-22-31(3)11-7-12-34(6,44-28-27(40)26(39)25(38)21(18-36)43-28)23(31)10-13-32(22,4)33(19,5)17-24(35)37/h8,20-28,36-40H,7,9-18H2,1-6H3,(H,41,42)/t20?,21-,22?,23?,24?,25-,26+,27-,28+,31?,32?,33?,34?,35?/m1/s1
SMILES: CC1=CC=CC=C1N2[C@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=C(C=C5)OC
InChI: InChI=1S/C25H22N2O4/c1-16-8-6-7-11-20(16)27-22(17-12-14-19(30-2)15-13-17)21-23(31-27)25(29)26(24(21)28)18-9-4-3-5-10-18/h3-15,21-23H,1-2H3/t21-,22+,23-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCC4=CC=C(C=C4)Cl)CCC5=C3C=CC(=C5)OCC(CO)O
InChI: InChI=1S/C28H36ClNO3/c1-28-13-12-24-23-9-7-22(33-17-21(32)16-31)14-19(23)4-8-25(24)26(28)10-11-27(28)30-15-18-2-5-20(29)6-3-18/h2-3,5-7,9,14,21,24-27,30-32H,4,8,10-13,15-17H2,1H3/t21?,24-,25-,26+,27+,28+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H](OC1=O)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C18H19NO4S/c1-12-8-10-15(11-9-12)24(21,22)19-16-13(2)18(20)23-17(16)14-6-4-3-5-7-14/h3-11,13,16-17,19H,1-2H3/t13-,16-,17+/m0/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI: InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@]23[C@H]4[C@@H]5CC[C@@H](C5)[C@H]4C(=O)N2C6=CC=CC=C6O3
InChI: InChI=1S/C22H21NO2/c1-13-6-10-16(11-7-13)22-20-15-9-8-14(12-15)19(20)21(24)23(22)17-4-2-3-5-18(17)25-22/h2-7,10-11,14-15,19-20H,8-9,12H2,1H3/t14-,15+,19+,20-,22-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1[C@@H]([C@H]2C(=O)O)C3=CC(=CC=C3)Cl
InChI: InChI=1S/C14H15ClO2/c15-11-3-1-2-8(7-11)12-9-4-5-10(6-9)13(12)14(16)17/h1-3,7,9-10,12-13H,4-6H2,(H,16,17)/t9-,10+,12-,13-/m0/s1
SMILES: CC(C)(CO)C1=CC=C(C=C1)[C@H]2[C@@H](C[C@H]([C@@H]2CCCCCCC(=O)OC)Cl)O
InChI: InChI=1S/C23H35ClO4/c1-23(2,15-25)17-12-10-16(11-13-17)22-18(19(24)14-20(22)26)8-6-4-5-7-9-21(27)28-3/h10-13,18-20,22,25-26H,4-9,14-15H2,1-3H3/t18-,19+,20+,22+/m0/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)OC(=O)CC5C(C5(C)C)(C)C)C)O)F)C)F
InChI: InChI=1S/C31H41F3O5S/c1-16-10-18-19-12-21(33)20-11-17(35)8-9-28(20,6)30(19,34)23(36)14-29(18,7)31(16,25(38)40-15-32)39-24(37)13-22-26(2,3)27(22,4)5/h8-9,11,16,18-19,21-23,36H,10,12-15H2,1-7H3/t16-,18+,19+,21+,23+,28+,29+,30+,31+/m1/s1
SMILES: C[Si](C)(C)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2C(=NC=N3)O[Si](C)(C)C)O[Si](C)(C)C
InChI: InChI=1S/C19H36N4O4Si3/c1-28(2,3)24-11-15-14(26-29(4,5)6)10-16(25-15)23-13-22-18-17(23)19(21-12-20-18)27-30(7,8)9/h12-16H,10-11H2,1-9H3/t14-,15+,16+/m0/s1
SMILES: CC(C)OC1=C([C@]2(C3=CC[C@@H]4[C@H]([C@@H]3C[C@]2(C1=O)CN(C)CC5=CC=CC=C5)OC(O4)(C)C)O)OC(C)C
InChI: InChI=1S/C30H41NO6/c1-18(2)34-25-26(32)29(17-31(7)16-20-11-9-8-10-12-20)15-21-22(30(29,33)27(25)35-19(3)4)13-14-23-24(21)37-28(5,6)36-23/h8-13,18-19,21,23-24,33H,14-17H2,1-7H3/t21-,23-,24+,29-,30+/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)N3CCN(CC3)C4=CC(=CC=C4)OC
InChI: InChI=1S/C22H30N4O4/c1-16-6-3-4-9-22(16)20(28)26(21(29)23-22)15-19(27)25-12-10-24(11-13-25)17-7-5-8-18(14-17)30-2/h5,7-8,14,16H,3-4,6,9-13,15H2,1-2H3,(H,23,29)/t16-,22+/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C)OC3=CC=C[C@H](C3)C(C)(C)C#N
InChI: InChI=1S/C21H31NO/c1-18(2,14-22)15-8-7-9-17(12-15)23-21(6)13-16-10-11-20(21,5)19(16,3)4/h7-9,15-16H,10-13H2,1-6H3/t15-,16-,20-,21-/m1/s1
SMILES: CCCCCC[C@@H]1[C@H](OO[Si](O1)(C(C)(C)C)C(C)(C)C)C=C
InChI: InChI=1S/C18H36O3Si/c1-9-11-12-13-14-16-15(10-2)19-21-22(20-16,17(3,4)5)18(6,7)8/h10,15-16H,2,9,11-14H2,1,3-8H3/t15-,16-/m1/s1
SMILES: CC[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O
InChI: InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/p+1/t14-,15+,20+,21+/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@@H]3CCN4C3=C[N+](=C4)CC(=O)NC)C(=O)[O-])O
InChI: InChI=1S/C17H20N4O5S2/c1-8(22)12-14(24)21-13(16(25)26)17(28-15(12)21)27-10-3-4-20-7-19(5-9(10)20)6-11(23)18-2/h5,7-8,10,12,15,22H,3-4,6H2,1-2H3,(H-,18,23,25,26)/t8-,10-,12+,15-/m1/s1
SMILES: B([C@@H]1[C@H](CC[C@@H]2[C@H]1C2(C)C)C)([C@@H]3[C@H](CC[C@@H]4[C@H]3C4(C)C)C)OC(=C(CC)CC)OB([C@@H]5[C@H](CC[C@@H]6[C@H]5C6(C)C)C)[C@@H]7[C@H](CC[C@@H]8[C@H]7C8(C)C)C
InChI: InChI=1S/C46H78B2O2/c1-15-29(16-2)42(49-47(38-25(3)17-21-30-34(38)43(30,7)8)39-26(4)18-22-31-35(39)44(31,9)10)50-48(40-27(5)19-23-32-36(40)45(32,11)12)41-28(6)20-24-33-37(41)46(33,13)14/h25-28,30-41H,15-24H2,1-14H3/t25-,26-,27-,28-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+/m0/s1
SMILES: CCN1CC[C@]23[C@@H]4C5=C(C[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5
InChI: InChI=1S/C24H24N2O3/c1-2-26-10-9-23-19-13-7-8-17(27)21(19)29-22(23)20-15(12-24(23,28)18(26)11-13)14-5-3-4-6-16(14)25-20/h3-8,18,22,25,27-28H,2,9-12H2,1H3/t18-,22+,23+,24-/m1/s1
SMILES: CC1=CC(=O)[C@@]([C@@H](C1=NS(=O)(=O)C2=CC=CC=C2)Cl)(C(C)C)Cl
InChI: InChI=1S/C16H17Cl2NO3S/c1-10(2)16(18)13(20)9-11(3)14(15(16)17)19-23(21,22)12-7-5-4-6-8-12/h4-10,15H,1-3H3/t15-,16-/m1/s1
SMILES: C1=C(C=NC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C#N
InChI: InChI=1S/C11H12N2O4/c12-2-6-1-7(4-13-3-6)11-10(16)9(15)8(5-14)17-11/h1,3-4,8-11,14-16H,5H2/t8-,9-,10-,11+/m1/s1
SMILES: CC1=CC(=CC(=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C)C
InChI: InChI=1S/C27H23NO2/c1-15-12-16(2)14-17(13-15)28-25(29)23-22-18-8-4-6-10-20(18)27(3,24(23)26(28)30)21-11-7-5-9-19(21)22/h4-14,22-24H,1-3H3/t22?,23-,24-,27?/m0/s1
SMILES: C1C[C@@H]2C[C@@H]1C[C@H]2C(=O)NC3=NC4=C(S3)C=C(C=C4)Br
InChI: InChI=1S/C15H15BrN2OS/c16-10-3-4-12-13(7-10)20-15(17-12)18-14(19)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18,19)/t8-,9-,11-/m1/s1
SMILES: C[C@@H](C(=O)C1=CC=CC=C1)OC(=O)C2=CC(=CC=C2)N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O
InChI: InChI=1S/C25H23NO5/c1-14(22(27)15-6-3-2-4-7-15)31-25(30)18-8-5-9-19(13-18)26-23(28)20-16-10-11-17(12-16)21(20)24(26)29/h2-9,13-14,16-17,20-21H,10-12H2,1H3/t14-,16-,17+,20-,21-/m0/s1
SMILES: C[C@H](C(=O)NC1=C(C=C(C=C1)F)Cl)N2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C18H24ClFN2O/c1-12(18(23)21-17-7-6-15(20)10-16(17)19)22-9-8-13-4-2-3-5-14(13)11-22/h6-7,10,12-14H,2-5,8-9,11H2,1H3,(H,21,23)/t12-,13+,14-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=C(C=C5)OC)O)C(=O)N(C4=O)O)C(=O)N(C2=O)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C28H24ClFN2O7/c1-28-18(25(35)31(27(28)37)12-3-8-20(30)19(29)9-12)11-17-14(6-7-16-22(17)26(36)32(38)24(16)34)23(28)15-5-4-13(39-2)10-21(15)33/h3-6,8-10,16-18,22-23,33,38H,7,11H2,1-2H3/t16-,17+,18-,22-,23+,28+/m0/s1
SMILES: C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)N5C6=CC=CC=C6N(C5=O)CC7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C40H43F7N4O3/c41-31-10-6-9-27(19-31)33-24-49(36(37(52)53)26-7-2-1-3-8-26)23-28(33)22-48-15-13-32(14-16-48)51-35-12-5-4-11-34(35)50(38(51)54)21-25-17-29(39(42,43)44)20-30(18-25)40(45,46)47/h4-6,9-12,17-20,26,28,32-33,36H,1-3,7-8,13-16,21-24H2,(H,52,53)/t28-,33+,36+/m0/s1
SMILES: CC[C@@H](C)C1=CC=C(C=C1)NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3
InChI: InChI=1S/C18H25NO/c1-3-12(2)14-6-8-16(9-7-14)19-18(20)17-11-13-4-5-15(17)10-13/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3,(H,19,20)/t12-,13-,15-,17+/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)N(C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@]35C=C[C@@]6([C@@]4(CCC(C6)O)C)C=C5C(=O)C7=CC(=CC=C7)C(F)(F)F)C)O)CC89CC1CC(C8)CC(C1)C9)C(C)C
InChI: InChI=1S/C52H70F3NO5/c1-31(2)39-10-9-32(3)19-41(39)61-45(59)56(29-48-24-33-20-34(25-48)22-35(21-33)26-48)30-50(60)16-13-43-47(50,5)15-12-42-46(4)14-11-38(57)27-49(46)17-18-51(42,43)40(28-49)44(58)36-7-6-8-37(23-36)52(53,54)55/h6-8,17-18,23,28,31-35,38-39,41-43,57,60H,9-16,19-22,24-27,29-30H2,1-5H3/t32-,33?,34?,35?,38?,39+,41-,42+,43+,46+,47-,48?,49-,50+,51+/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)Br)ON2C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C23H16BrN3O5/c24-15-9-11-16(12-10-15)25-22(28)19-20(14-5-2-1-3-6-14)26(32-21(19)23(25)29)17-7-4-8-18(13-17)27(30)31/h1-13,19-21H/t19-,20-,21+/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)CNC(=O)C4=NC5=CC=CC=C5N=C4)CN6CCC[C@H]6COC
InChI: InChI=1S/C35H40N4O5/c1-23-32(20-39-17-5-6-28(39)22-42-2)43-35(44-33(23)26-13-11-25(21-40)12-14-26)27-15-9-24(10-16-27)18-37-34(41)31-19-36-29-7-3-4-8-30(29)38-31/h3-4,7-16,19,23,28,32-33,35,40H,5-6,17-18,20-22H2,1-2H3,(H,37,41)/t23-,28+,32+,33+,35+/m1/s1
SMILES: CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)[C@H](C3=CC=CC=C3)N=C=S
InChI: InChI=1S/C20H27N3OS/c1-22(17-11-5-6-12-18(17)23-13-7-8-14-23)20(24)19(21-15-25)16-9-3-2-4-10-16/h2-4,9-10,17-19H,5-8,11-14H2,1H3/t17-,18-,19+/m1/s1
SMILES: CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(C)O)[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC
InChI: InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15?,21-,25-,26+,28+,29+/m1/s1
SMILES: CCCC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CCC1)C)C
InChI: InChI=1S/C23H34O3/c1-4-6-21(25)26-19-7-5-13-22(2)17-12-14-23(3)16(10-11-20(23)24)15(17)8-9-18(19)22/h15-17H,4-14H2,1-3H3/t15-,16-,17-,22+,23-/m0/s1
SMILES: [C@H]1([C@H]([C@@H]([C@@H]([C@H]([C@H]1O)O)O)O)N)N
InChI: InChI=1S/C6H14N2O4/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,9-12H,7-8H2/t1-,2-,3+,4+,5+,6+/m1/s1
SMILES: CC1=C(N2[C@H](S1)[C@@H](C2=O)C(C)(C)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C17H18N2O6S/c1-9-13(18-14(20)12(15(18)26-9)17(2,3)22)16(21)25-8-10-4-6-11(7-5-10)19(23)24/h4-7,12,15,22H,8H2,1-3H3/t12-,15-/m1/s1
SMILES: CCNC(=O)NC1=CC=CC(=C1)[C@@H]2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CN4CC5(CC4CC(C5)(C)C)C
InChI: InChI=1S/C32H45N3O4/c1-6-33-30(37)34-25-9-7-8-24(14-25)29-38-27(17-35-20-32(5)16-26(35)15-31(3,4)19-32)21(2)28(39-29)23-12-10-22(18-36)11-13-23/h7-14,21,26-29,36H,6,15-20H2,1-5H3,(H2,33,34,37)/t21-,26?,27+,28+,29+,32?/m0/s1
SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N4CCOCC4)CO)O)O
InChI: InChI=1S/C15H21N5O5/c1-15(23)11(22)9(6-21)25-14(15)20-8-18-10-12(16-7-17-13(10)20)19-2-4-24-5-3-19/h7-9,11,14,21-23H,2-6H2,1H3/t9-,11-,14-,15-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C=CC5=CC(=C(C=C5)O)OC)C(=O)N(C4=O)C(C)(C)C)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C34H36N2O6/c1-33(2,3)36-29(38)22-14-13-21-23(28(22)31(36)40)18-25-30(39)35(20-9-7-6-8-10-20)32(41)34(25,4)24(21)15-11-19-12-16-26(37)27(17-19)42-5/h6-13,15-17,22-25,28,37H,14,18H2,1-5H3/t22-,23+,24-,25-,28-,34-/m0/s1
SMILES: C[C@@H]1CC[C@@H](C[C@@H]1OC(=O)C2=C(NC(=O)[C@@H]2CC(=O)[O-])C)C(C)C
InChI: InChI=1S/C18H27NO5/c1-9(2)12-6-5-10(3)14(7-12)24-18(23)16-11(4)19-17(22)13(16)8-15(20)21/h9-10,12-14H,5-8H2,1-4H3,(H,19,22)(H,20,21)/p-1/t10-,12+,13-,14+/m1/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)C)NC(=O)C[NH+]2CC[C@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C22H35N3O3S/c1-4-25(5-2)29(27,28)20-11-10-17(3)21(14-20)23-22(26)16-24-13-12-18-8-6-7-9-19(18)15-24/h10-11,14,18-19H,4-9,12-13,15-16H2,1-3H3,(H,23,26)/p+1/t18-,19-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=C(C(=CC=C2)OC)OC(F)F)/C#N
InChI: InChI=1S/C19H22F2N2O3/c1-12-6-3-4-8-15(12)23-18(24)14(11-22)10-13-7-5-9-16(25-2)17(13)26-19(20)21/h5,7,9-10,12,15,19H,3-4,6,8H2,1-2H3,(H,23,24)/b14-10+/t12-,15+/m1/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3(C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI: InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27-,28-/m0/s1
SMILES: C[C@@H]1[C@H](CC(=O)O[C@@H](C/C=C(\CCC(=O)[C@@H]([C@@H]([C@H](C1=O)C)O)C)/C)/C(=C/C2=CSC(=N2)C)/C)O
InChI: InChI=1S/C26H37NO6S/c1-14-7-9-21(28)16(3)25(31)18(5)26(32)17(4)22(29)12-24(30)33-23(10-8-14)15(2)11-20-13-34-19(6)27-20/h8,11,13,16-18,22-23,25,29,31H,7,9-10,12H2,1-6H3/b14-8-,15-11+/t16-,17+,18+,22-,23-,25-/m0/s1
SMILES: CC1=CC(=CC=C1)[C@@H]2OC(=O)[C@]3(O2)[C@@H](N(C3=O)C4=CC=CC=C4)C5=CC=C(C=C5)OC
InChI: InChI=1S/C25H21NO5/c1-16-7-6-8-18(15-16)22-30-24(28)25(31-22)21(17-11-13-20(29-2)14-12-17)26(23(25)27)19-9-4-3-5-10-19/h3-15,21-22H,1-2H3/t21-,22+,25-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H](OC(O2)(C)C)[C@@H](CC3SCCCS3)OS(=O)(=O)C(F)(F)F)C
InChI: InChI=1S/C17H27F3O7S3/c1-15(2)23-9-11(24-15)14-13(25-16(3,4)26-14)10(8-12-28-6-5-7-29-12)27-30(21,22)17(18,19)20/h10-14H,5-9H2,1-4H3/t10-,11-,13-,14-/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]([C@H]4O)O)C)C
InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25+,26-,27-/m1/s1
SMILES: C[C@]12CCC[C@@]([C@@H]1[C@H]([C@H]3[C@@H](C2)OC(=O)C3=C)O)(C)O
InChI: InChI=1S/C15H22O4/c1-8-10-9(19-13(8)17)7-14(2)5-4-6-15(3,18)12(14)11(10)16/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15-/m1/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C=C/C3=CC=C(C=C3)O)SC1)C(=O)O
InChI: InChI=1S/C19H18N2O7S/c1-10(22)28-8-12-9-29-18-15(17(25)21(18)16(12)19(26)27)20-14(24)7-4-11-2-5-13(23)6-3-11/h2-7,15,18,23H,8-9H2,1H3,(H,20,24)(H,26,27)/b7-4+/t15-,18-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)N2C[C@@H](CC2=O)C(=O)NC3=CC=C(C=C3)C
InChI: InChI=1S/C20H28N2O2/c1-13-7-9-17(10-8-13)21-20(24)16-11-19(23)22(12-16)18-6-4-5-14(2)15(18)3/h7-10,14-16,18H,4-6,11-12H2,1-3H3,(H,21,24)/t14-,15-,16+,18+/m0/s1
SMILES: CC(C)CN[C@H]1[C@@H]([C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@@H]1OC)O
InChI: InChI=1S/C18H27NO5/c1-11(2)9-19-14-15(20)16-13(23-18(14)21-3)10-22-17(24-16)12-7-5-4-6-8-12/h4-8,11,13-20H,9-10H2,1-3H3/t13-,14+,15+,16-,17-,18+/m1/s1
SMILES: C/C(=N\OCC1=CC=C(C=C1)OC)/C=C\2/[C@H]3CC[C@@H]4[C@@H]3C(CCC[C@@]42C)(C)C
InChI: InChI=1S/C25H35NO2/c1-17(26-28-16-18-7-9-19(27-5)10-8-18)15-22-20-11-12-21-23(20)24(2,3)13-6-14-25(21,22)4/h7-10,15,20-21,23H,6,11-14,16H2,1-5H3/b22-15-,26-17+/t20-,21-,23-,25+/m1/s1
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
InChI: InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,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=C(C=C3)C4=CC=CC(=C4)CNC(=O)CCC(=O)O)CSC5=NN=NN5C6=CC=C(C=C6)O
InChI: InChI=1S/C37H37N5O7S/c1-23-32(22-50-37-39-40-41-42(37)30-13-15-31(44)16-14-30)48-36(49-35(23)27-7-5-24(21-43)6-8-27)28-11-9-26(10-12-28)29-4-2-3-25(19-29)20-38-33(45)17-18-34(46)47/h2-16,19,23,32,35-36,43-44H,17-18,20-22H2,1H3,(H,38,45)(H,46,47)/t23-,32+,35+,36+/m1/s1
SMILES: CC1(OC[C@H]([C@H](O1)C2=CC=CC=C2)C/C=C\CCCC(=O)O)C
InChI: InChI=1S/C19H26O4/c1-19(2)22-14-16(12-6-3-4-9-13-17(20)21)18(23-19)15-10-7-5-8-11-15/h3,5-8,10-11,16,18H,4,9,12-14H2,1-2H3,(H,20,21)/b6-3-/t16-,18-/m1/s1
SMILES: C1[C@@H]([C@@H]1NC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC=CC=C5
InChI: InChI=1S/C20H25NO/c22-19(21-18-9-17(18)16-4-2-1-3-5-16)20-10-13-6-14(11-20)8-15(7-13)12-20/h1-5,13-15,17-18H,6-12H2,(H,21,22)/t13?,14?,15?,17-,18-,20?/m1/s1