EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)CCNC(=O)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C21H29ClN2O4/c1-13-5-4-6-18(14(13)2)24-20(26)15(3)28-19(25)11-12-23-21(27)16-7-9-17(22)10-8-16/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H,23,27)(H,24,26)/t13-,14+,15+,18+/m0/s1
SMILES: CC(=O)C12[C@@H]3[C@@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC=CC=C6C#N
InChI: InChI=1S/C27H18N2O3/c1-15(30)27-19-11-5-3-9-17(19)22(18-10-4-6-12-20(18)27)23-24(27)26(32)29(25(23)31)21-13-7-2-8-16(21)14-28/h2-13,22-24H,1H3/t22?,23-,24-,27?/m1/s1
SMILES: CNC(=O)CN(C)C(=O)COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChI: InChI=1S/C17H25N3O6/c1-18-13(21)9-19(2)14(22)10-26-15(23)7-8-20-16(24)11-5-3-4-6-12(11)17(20)25/h11-12H,3-10H2,1-2H3,(H,18,21)/t11-,12-/m0/s1
SMILES: CC[C@@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)NC)C4=CC=CC=C4
InChI: InChI=1S/C33H38N4O4/c1-4-22(2)28-32(39)35-20-19-23-15-17-26(18-16-23)41-30(25-13-9-6-10-14-25)29(33(40)36-28)37-31(38)27(34-3)21-24-11-7-5-8-12-24/h5-20,22,27-30,34H,4,21H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)/b20-19-/t22-,27+,28+,29+,30-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=COCCO2
InChI: InChI=1S/C16H25NO5/c1-10-5-4-6-13(11(10)2)17-15(18)12(3)22-16(19)14-9-20-7-8-21-14/h9-13H,4-8H2,1-3H3,(H,17,18)/t10-,11-,12-,13-/m1/s1
SMILES: COC1=CC=CC=C1N2C(=O)[C@H]3CC[C@@H](C[C@@H]3C2=O)C4=CC=CC=C4
InChI: InChI=1S/C21H21NO3/c1-25-19-10-6-5-9-18(19)22-20(23)16-12-11-15(13-17(16)21(22)24)14-7-3-2-4-8-14/h2-10,15-17H,11-13H2,1H3/t15-,16-,17-/m0/s1
SMILES: C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)C(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
InChI: InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1
SMILES: C[C@H]1CC[C@H](C(=O)[C@@H]1[C@@]2(C(=N)C(CC2(C#N)C#N)C=O)C#N)C(C)C
InChI: InChI=1S/C19H22N4O2/c1-11(2)14-5-4-12(3)15(16(14)25)19(10-22)17(23)13(7-24)6-18(19,8-20)9-21/h7,11-15,23H,4-6H2,1-3H3/t12-,13?,14-,15+,19+/m0/s1
SMILES: CC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@H]5N3CCC5)C(=O)N(C4=O)C6=CC=CC=C6Br)C(=O)N2
InChI: InChI=1S/C23H20BrN3O3/c1-12-6-4-7-13-19(12)25-22(30)23(13)18-17(16-10-5-11-26(16)23)20(28)27(21(18)29)15-9-3-2-8-14(15)24/h2-4,6-9,16-18H,5,10-11H2,1H3,(H,25,30)/t16-,17+,18-,23-/m0/s1
SMILES: CCOC1=C(C=C(C=C1)C2=NC(=CS2)COC(=O)[C@@H]3C[C@H]3C)OC
InChI: InChI=1S/C18H21NO4S/c1-4-22-15-6-5-12(8-16(15)21-3)17-19-13(10-24-17)9-23-18(20)14-7-11(14)2/h5-6,8,10-11,14H,4,7,9H2,1-3H3/t11-,14-/m1/s1
SMILES: CC(=O)N1C2=CC=CC=C2[C@@]3(C1=O)[C@H](CO3)C4=CC=CC=C4
InChI: InChI=1S/C18H15NO3/c1-12(20)19-16-10-6-5-9-14(16)18(17(19)21)15(11-22-18)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3/t15-,18+/m1/s1
SMILES: CCOC1([C@@]2([C@H]([C@@]2(C(=[NH+]1)N)C#N)CC3=CC=CC=C3)C#N)OCC
InChI: InChI=1S/C18H20N4O2/c1-3-23-18(24-4-2)17(12-20)14(10-13-8-6-5-7-9-13)16(17,11-19)15(21)22-18/h5-9,14H,3-4,10H2,1-2H3,(H2,21,22)/p+1/t14-,16+,17+/m0/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)O)C
InChI: InChI=1S/C31H36O3/c1-17(2)18(3)9-10-19(4)24-13-14-25-20-11-12-23-27(21(20)15-16-31(24,25)5)29(33)22-7-6-8-26(32)28(22)30(23)34/h6-12,17-19,24-25,32H,13-16H2,1-5H3/b10-9+/t18-,19+,24+,25-,31+/m0/s1
SMILES: CCC([C@@H]1C[C@H](/C(=C\OC)/[C@@H]2[C@@H]1C3=C(CC2)C=C(C=C3)OC)C)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C28H34O4/c1-5-26(32-28(29)19-9-7-6-8-10-19)24-15-18(2)25(17-30-3)23-13-11-20-16-21(31-4)12-14-22(20)27(23)24/h6-10,12,14,16-18,23-24,26-27H,5,11,13,15H2,1-4H3/b25-17+/t18-,23-,24+,26?,27+/m1/s1
SMILES: CC(=O)NC1=CC2=C(C=C1)N[C@H]([C@H]3[C@H]2C=CC3)C4=CC=CC=C4
InChI: InChI=1S/C20H20N2O/c1-13(23)21-15-10-11-19-18(12-15)16-8-5-9-17(16)20(22-19)14-6-3-2-4-7-14/h2-8,10-12,16-17,20,22H,9H2,1H3,(H,21,23)/t16-,17-,20+/m1/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NCCCN2CCCC2=O)C3=COC4=CC=CC=C4C3=O)CCCO
InChI: InChI=1S/C27H34N2O7/c1-2-34-27-18(9-6-15-30)20(21-17-35-22-10-4-3-8-19(22)25(21)32)16-23(36-27)26(33)28-12-7-14-29-13-5-11-24(29)31/h3-4,8,10,16-18,20,27,30H,2,5-7,9,11-15H2,1H3,(H,28,33)/t18-,20-,27+/m0/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O.CC(=O)OC1=CC=CC=C1C(=O)O
InChI: InChI=1S/C23H36O7.C9H8O4/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);2-5H,1H3,(H,11,12)/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H]([NH2+]CCO2)C3=CC=C(C=C3)F
InChI: InChI=1S/C20H18F7NO2.C7H8O3S/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8-11,17-18,28H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/t11-,17+,18-;/m1./s1
SMILES: CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)C
InChI: InChI=1S/C16H28N2O4/c1-9(2)6-7-17-15(20)12(8-10(3)4)18-16(21)14-13(22-14)11(5)19/h9-10,12-14H,6-8H2,1-5H3,(H,17,20)(H,18,21)/t12-,13+,14-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CC2=CSC(=N2)N3CCCC3=O
InChI: InChI=1S/C18H25N3O4S/c1-12-5-2-3-6-14(12)20-15(22)10-25-17(24)9-13-11-26-18(19-13)21-8-4-7-16(21)23/h11-12,14H,2-10H2,1H3,(H,20,22)/t12-,14+/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)[C@H]2[C@H]3CCCC=C3[C@H](C(=N)C2(C#N)C#N)C#N)C
InChI: InChI=1S/C22H22N4/c1-13-8-14(2)19(15(3)9-13)20-17-7-5-4-6-16(17)18(10-23)21(26)22(20,11-24)12-25/h6,8-9,17-18,20,26H,4-5,7H2,1-3H3/t17-,18+,20+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OC(=O)C)NC(=O)C2=CC=CO2)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H23NO11/c1-9(21)27-8-14-16(28-10(2)22)17(29-11(3)23)15(19(31-14)30-12(4)24)20-18(25)13-6-5-7-26-13/h5-7,14-17,19H,8H2,1-4H3,(H,20,25)/t14-,15+,16+,17-,19-/m1/s1
SMILES: CSC1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)NC(=O)CCN
InChI: InChI=1S/C24H32N2O5S/c1-32-24-21(26-20(27)12-13-25)23(30-15-18-10-6-3-7-11-18)22(28)19(31-24)16-29-14-17-8-4-2-5-9-17/h2-11,19,21-24,28H,12-16,25H2,1H3,(H,26,27)/t19-,21-,22-,23-,24?/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=C(C=C4)O)F)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCCCCC(=O)O
InChI: InChI=1S/C32H28Cl2F2N2O7/c33-31-15-21-19(10-11-20-25(21)28(43)37(27(20)42)13-3-1-2-4-24(40)41)26(16-5-12-23(39)22(36)14-16)32(31,34)30(45)38(29(31)44)18-8-6-17(35)7-9-18/h5-10,12,14,20-21,25-26,39H,1-4,11,13,15H2,(H,40,41)/t20-,21+,25-,26-,31+,32-/m0/s1
SMILES: CC(=O)[C@@]1(CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)O
InChI: InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17-,18-,19+,20+,21-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)N
InChI: InChI=1S/C18H23NO/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9,19H2,1H3/t14-,15+,16+,18+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H](CC1=O)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)C)O
InChI: InChI=1S/C19H30O4/c1-11-8-13-12(9-14(11)20)15(21)10-16-18(13,2)6-5-7-19(16,3)17(22)23-4/h11-13,15-16,21H,5-10H2,1-4H3/t11-,12-,13+,15-,16-,18-,19-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-])C(C)C
InChI: InChI=1S/C18H25NO5/c1-11(2)14-7-5-12(3)9-17(14)24-18(20)13-6-8-16(23-4)15(10-13)19(21)22/h6,8,10-12,14,17H,5,7,9H2,1-4H3/t12-,14+,17-/m1/s1
SMILES: CC1=C(CC[C@]2([C@H]1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O
InChI: InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23)/t17-,21-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CCP(=O)(OCC3=CC=CC=C3)OC4=CC=CC=C4Cl)O
InChI: InChI=1S/C24H26ClN2O7P/c1-16-14-27(24(30)26-23(16)29)22-13-19(28)21(33-22)11-12-35(31,32-15-17-7-3-2-4-8-17)34-20-10-6-5-9-18(20)25/h2-10,14,19,21-22,28H,11-13,15H2,1H3,(H,26,29,30)/t19-,21+,22+,35?/m0/s1
SMILES: CC1(O[C@H]2[C@H]3C=C[C@@]([C@H]2O1)(OC3=C(C4=CC=CC=C4)C5=CC=CC=C5)Br)C
InChI: InChI=1S/C23H21BrO3/c1-22(2)25-20-17-13-14-23(24,21(20)27-22)26-19(17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17,20-21H,1-2H3/t17-,20-,21-,23-/m0/s1
SMILES: CC1=CN(C(=O)N(C1=O)CC2=CC=C(C=C2)OC)[C@]3([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OC(=O)C)COC(=O)C
InChI: InChI=1S/C37H40N2O10/c1-25-19-39(36(43)38(35(25)42)20-28-15-17-31(44-4)18-16-28)37(24-47-26(2)40)34(48-27(3)41)33(46-22-30-13-9-6-10-14-30)32(49-37)23-45-21-29-11-7-5-8-12-29/h5-19,32-34H,20-24H2,1-4H3/t32-,33-,34+,37-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CS5)NC(=O)OC(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C7CCCC7
InChI: InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1
SMILES: CC1=CC2=C(C=C1)NC3=C2CC[C@H]4C3=NN[C@@H]4C5=CC=CO5
InChI: InChI=1S/C18H17N3O/c1-10-4-7-14-13(9-10)11-5-6-12-16(15-3-2-8-22-15)20-21-18(12)17(11)19-14/h2-4,7-9,12,16,19-20H,5-6H2,1H3/t12-,16+/m1/s1
SMILES: C=CC(=O)O[C@H]1CCCC[C@@H]1S(=O)(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C19H20O4S/c1-2-19(20)23-17-9-5-6-10-18(17)24(21,22)16-12-11-14-7-3-4-8-15(14)13-16/h2-4,7-8,11-13,17-18H,1,5-6,9-10H2/t17-,18-/m0/s1
SMILES: CC(=C[C@@H]1[C@H](C1(C)C)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C
InChI: InChI=1S/C22H30N2O3/c1-15(2)11-17-20(22(17,3)4)21(25)24-9-7-23(8-10-24)13-16-5-6-18-19(12-16)27-14-26-18/h5-6,11-12,17,20H,7-10,13-14H2,1-4H3/t17-,20+/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@]34C[C@H]3COC4O
InChI: InChI=1S/C22H28O3Si/c1-21(2,3)26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)25-16-22-14-17(22)15-24-20(22)23/h4-13,17,20,23H,14-16H2,1-3H3/t17-,20?,22+/m0/s1
SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H]1CC(CN2C(=O)C3=CC=CC=C3N=N2)O)OCOC
InChI: InChI=1S/C22H32N4O6/c1-22(2,3)32-21(29)25-11-7-10-19(31-14-30-4)18(25)12-15(27)13-26-20(28)16-8-5-6-9-17(16)23-24-26/h5-6,8-9,15,18-19,27H,7,10-14H2,1-4H3/t15?,18-,19-/m0/s1
SMILES: C[C@@H]1[C@@H](C[C@H](C[C@H]1O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)C(=O)OC)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C32H37NO7Si/c1-22-28(39-31(35)23-16-18-25(19-17-23)33(36)37)20-24(30(34)38-5)21-29(22)40-41(32(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,22,24,28-29H,20-21H2,1-5H3/t22-,24-,28-,29-/m1/s1
SMILES: CCCN(C)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=C4C=COC4=CC=C3
InChI: InChI=1S/C26H30N2O5/c1-4-13-27(2)23(29)16-28-15-21(19-6-5-7-22-20(19)12-14-33-22)24(26(30)31)25(28)17-8-10-18(32-3)11-9-17/h5-12,14,21,24-25H,4,13,15-16H2,1-3H3,(H,30,31)/t21-,24-,25+/m1/s1
SMILES: CCOC1=CC2=C(C(=C1)OCC)[C@@]3([C@@H]([C@@H]([C@H]([C@@]3(O2)C4=CC=C(C=C4)Cl)C5=CC=CC=C5)C(=O)N(C)C)O)O
InChI: InChI=1S/C30H32ClNO6/c1-5-36-21-16-22(37-6-2)26-23(17-21)38-30(19-12-14-20(31)15-13-19)25(18-10-8-7-9-11-18)24(28(34)32(3)4)27(33)29(26,30)35/h7-17,24-25,27,33,35H,5-6H2,1-4H3/t24-,25-,27-,29+,30+/m1/s1
SMILES: CC[C@@H](C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O
InChI: InChI=1S/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10+,11-,12-/m1/s1
SMILES: CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C=NO2
InChI: InChI=1S/C24H29NO6/c1-13(26)30-12-20(29)24-15(11-25-31-24)9-18-17-5-4-14-8-16(27)6-7-22(14,2)21(17)19(28)10-23(18,24)3/h6-8,11,15,17-19,21,28H,4-5,9-10,12H2,1-3H3/t15-,17-,18-,19-,21+,22-,23-,24-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@H]3[C@H](C(=NCCN3C(=O)O2)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)CC#CC5=CC=C(S5)CNC6=CC=CC=C6)C)C)C
InChI: InChI=1S/C46H64N4O8S/c1-11-36-46(8)40-29(4)37(47-22-23-50(40)44(54)58-46)27(2)25-45(7,21-15-18-33-19-20-34(59-33)26-48-32-16-13-12-14-17-32)41(30(5)38(51)31(6)42(53)56-36)57-43-39(52)35(49(9)10)24-28(3)55-43/h12-14,16-17,19-20,27-31,35-36,39-41,43,48,52H,11,21-26H2,1-10H3/t27-,28-,29+,30+,31-,35+,36-,39-,40-,41-,43?,45+,46-/m1/s1
SMILES: COC(=O)C1=CC(=CC=C1)NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3N4C(=NN=N4)C5=CC=CC=C5
InChI: InChI=1S/C22H22N6O4S/c1-30-21(29)14-8-5-9-15(10-14)23-22(33)24-16-11-31-19-17(12-32-18(16)19)28-20(25-26-27-28)13-6-3-2-4-7-13/h2-10,16-19H,11-12H2,1H3,(H2,23,24,33)/t16-,17-,18+,19+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3C(=NN2)C4CC[NH+]3CC4
InChI: InChI=1S/C17H23N3O3/c1-21-12-8-11(9-13(22-2)17(12)23-3)15-16-14(18-19-15)10-4-6-20(16)7-5-10/h8-10,15-16,19H,4-7H2,1-3H3/p+1/t15-,16+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@H](C(=O)C([C@H](CC(=O)O[C@@H](C/C=C\CCC1=O)/C(=C/C2=CSC(=N2)C)/C)O)C)C)O
InChI: InChI=1S/C25H35NO6S/c1-14(11-19-13-33-18(5)26-19)22-10-8-6-7-9-20(27)15(2)24(30)17(4)25(31)16(3)21(28)12-23(29)32-22/h6,8,11,13,15-17,21-22,24,28,30H,7,9-10,12H2,1-5H3/b8-6-,14-11+/t15-,16?,17+,21-,22-,24-/m0/s1
SMILES: CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC
InChI: InChI=1S/C34H47NO8/c1-7-35-17-32(18-38-3)14-13-24(40-5)34-22-15-21-23(39-4)16-33(43-19(2)36,26(30(34)35)28(41-6)29(32)34)25(22)27(21)42-31(37)20-11-9-8-10-12-20/h8-12,21-30H,7,13-18H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30?,32+,33-,34?/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC(=O)[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
InChI: InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h15-20,22-24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19+,20+,22+,23+,24-,25+,26+,27-/m1/s1
SMILES: C[C@@]12CCC3=C([C@@H]1CCC(=O)C2)CC[C@@]4([C@@H]3CCC4=O)C
InChI: InChI=1S/C19H26O2/c1-18-9-7-14-13(15(18)4-3-12(20)11-18)8-10-19(2)16(14)5-6-17(19)21/h15-16H,3-11H2,1-2H3/t15-,16+,18-,19+/m0/s1
SMILES: C[C@H]1CN([C@@H]([C@H]1C(=O)OC)C)S(=O)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C15H21NO4S/c1-10-5-7-13(8-6-10)21(18,19)16-9-11(2)14(12(16)3)15(17)20-4/h5-8,11-12,14H,9H2,1-4H3/t11-,12+,14-/m0/s1
SMILES: CC1=CC(=C(C=C1)OC)NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-]
InChI: InChI=1S/C17H21NO4/c1-9-3-6-13(22-2)12(7-9)18-16(19)14-10-4-5-11(8-10)15(14)17(20)21/h3,6-7,10-11,14-15H,4-5,8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,11+,14+,15+/m1/s1
SMILES: CC(=C)[C@@H](CCC#C[Si](C)(C)C)C(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]3COC(O3)(C)C
InChI: InChI=1S/C24H38O7Si/c1-15(2)16(12-10-11-13-32(7,8)9)21(25)27-19-18(17-14-26-23(3,4)29-17)28-22-20(19)30-24(5,6)31-22/h16-20,22H,1,10,12,14H2,2-9H3/t16-,17+,18-,19+,20-,22-/m1/s1
SMILES: CC1=CC=C(C=C1)/C(=N\NC(=O)[C@H]2C[C@H]2C3=CC=CC=C3)/C
InChI: InChI=1S/C19H20N2O/c1-13-8-10-15(11-9-13)14(2)20-21-19(22)18-12-17(18)16-6-4-3-5-7-16/h3-11,17-18H,12H2,1-2H3,(H,21,22)/b20-14-/t17-,18-/m0/s1
SMILES: C1CCCC(CC1)(C#CC2=CC3=C(C=C2)N(C(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O)C(=O)OCC9=CC=C(C=C9)[N+](=O)[O-])O
InChI: InChI=1S/C52H47N3O12/c56-28-29-65-39-17-11-16-37(31-39)46-52(42(47(57)58)44-48(59)67-45(36-14-7-4-8-15-36)43(54(44)46)35-12-5-3-6-13-35)40-30-33(24-27-51(62)25-9-1-2-10-26-51)20-23-41(40)53(49(52)60)50(61)66-32-34-18-21-38(22-19-34)55(63)64/h3-8,11-23,30-31,42-46,56,62H,1-2,9-10,25-26,28-29,32H2,(H,57,58)/t42-,43-,44-,45+,46+,52-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)/C=C/C2=C(N(N=C2C)C)C
InChI: InChI=1S/C19H29N3O3/c1-12-7-6-8-17(13(12)2)20-18(23)11-25-19(24)10-9-16-14(3)21-22(5)15(16)4/h9-10,12-13,17H,6-8,11H2,1-5H3,(H,20,23)/b10-9+/t12-,13+,17-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C[NH2+][C@@H](C)C2=CC=CC=C2Br
InChI: InChI=1S/C17H25BrN2O/c1-12-7-3-6-10-16(12)20-17(21)11-19-13(2)14-8-4-5-9-15(14)18/h4-5,8-9,12-13,16,19H,3,6-7,10-11H2,1-2H3,(H,20,21)/p+1/t12-,13-,16+/m0/s1
SMILES: CC1([C@@H](N2C[C@H]([C@H]2S1)N3C(=O)C4=CC=CC=C4C3=O)NC(=O)N[C@H]5C(S[C@H]6N5C[C@H]6N7C(=O)C8=CC=CC=C8C7=O)(C)C)C
InChI: InChI=1S/C31H32N6O5S2/c1-30(2)27(34-13-19(25(34)43-30)36-21(38)15-9-5-6-10-16(15)22(36)39)32-29(42)33-28-31(3,4)44-26-20(14-35(26)28)37-23(40)17-11-7-8-12-18(17)24(37)41/h5-12,19-20,25-28H,13-14H2,1-4H3,(H2,32,33,42)/t19-,20-,25-,26-,27-,28-/m1/s1
SMILES: CC[C@@H]1[C@H](C2=NC1=CC3=C(C(=C(N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)N5)C(=O)C)C)C)CCC(=O)O)CC(=O)OC)C(=O)NCCNCCN)C)C.[Pd+2]
InChI: InChI=1S/C39H51N7O6.Pd/c1-8-24-19(2)27-18-32-35(23(6)47)21(4)29(44-32)16-28-20(3)25(9-10-33(48)49)37(45-28)26(15-34(50)52-7)38-36(39(51)42-14-13-41-12-11-40)22(5)30(46-38)17-31(24)43-27;/h16-20,24-25,41,44,46H,8-15,40H2,1-7H3,(H,42,51)(H,48,49);/q;+2/t19-,20+,24-,25+;/m1./s1
SMILES: C#C[C@]1([C@H](O[C@H]([C@@H]1OC(=O)C2=CC=CC=C2)N3C=CC(=O)C4=C(N=CN=C43)N)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C35H26N4O8/c1-2-35(47-34(43)24-16-10-5-11-17-24)26(20-44-32(41)22-12-6-3-7-13-22)45-31(28(35)46-33(42)23-14-8-4-9-15-23)39-19-18-25(40)27-29(36)37-21-38-30(27)39/h1,3-19,21,26,28,31H,20H2,(H2,36,37,38)/t26-,28+,31-,35-/m1/s1
SMILES: C[C@@H]1C[C@H]2CN(C[C@H]2[C@@](C1)(C3=CC=CC=C3OC)O)CC4=CC=CC=C4
InChI: InChI=1S/C23H29NO2/c1-17-12-19-15-24(14-18-8-4-3-5-9-18)16-21(19)23(25,13-17)20-10-6-7-11-22(20)26-2/h3-11,17,19,21,25H,12-16H2,1-2H3/t17-,19+,21-,23-/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NNC(=O)C1=CC=CC=C1)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H21N3O6/c1-12(23-18(26)14-9-5-6-10-15(14)19(23)27)20(28)29-11-16(24)21-22-17(25)13-7-3-2-4-8-13/h2-8,12,14-15H,9-11H2,1H3,(H,21,24)(H,22,25)/t12-,14-,15-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OCCCCCN)C(=O)O)N=C(N)N
InChI: InChI=1S/C17H31N5O7/c1-9(24)21-13-10(22-17(19)20)7-12(16(26)27)29-15(13)14(11(25)8-23)28-6-4-2-3-5-18/h7,10-11,13-15,23,25H,2-6,8,18H2,1H3,(H,21,24)(H,26,27)(H4,19,20,22)/t10-,11+,13+,14+,15+/m0/s1
SMILES: CC1CCC(CC1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C
InChI: InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9?,10?,11?,12-,13-,14+,15-,16+/m1/s1
SMILES: C1[C@H]([C@@H]1C(=O)NNC(=S)NC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H15Cl2N3OS/c18-11-3-1-10(2-4-11)14-9-15(14)16(23)21-22-17(24)20-13-7-5-12(19)6-8-13/h1-8,14-15H,9H2,(H,21,23)(H2,20,22,24)/t14-,15+/m0/s1
SMILES: CC(C)O[C@H](C(=C)C(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C22H32O12/c1-10(2)29-21(11(3)12(4)23)34-22-20(32-16(8)27)19(31-15(7)26)18(30-14(6)25)17(33-22)9-28-13(5)24/h10,17-22H,3,9H2,1-2,4-8H3/t17-,18-,19+,20-,21+,22+/m1/s1
SMILES: CCCC1[C@@]2([C@H]([C@@H](C(=O)[C@@H](C[C@@](C([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)C(C)C)O)(C)OC)C)C)N(C(=O)O2)C/C=C/CN4C=NC5=C4C=CC=N5)C
InChI: InChI=1S/C43H64N4O10/c1-12-16-32-43(10)36(47(41(52)57-43)20-14-13-19-46-23-45-38-31(46)17-15-18-44-38)27(6)33(48)25(4)22-42(9,53-11)37(28(7)34(49)29(8)39(51)55-32)56-40-35(50)30(24(2)3)21-26(5)54-40/h13-15,17-18,23-30,32,35-37,40,50H,12,16,19-22H2,1-11H3/b14-13+/t25-,26-,27-,28+,29-,30-,32?,35-,36+,37?,40+,42-,43-/m1/s1
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=CC(=CC=C3)F)CCC(=O)N4CC[C@@]5(CCCC[C@@H]5C4)O
InChI: InChI=1S/C30H34FNO5/c1-19-24-9-11-26(36-18-21-6-5-8-23(31)16-21)20(2)28(24)37-29(34)25(19)10-12-27(33)32-15-14-30(35)13-4-3-7-22(30)17-32/h5-6,8-9,11,16,22,35H,3-4,7,10,12-15,17-18H2,1-2H3/t22-,30-/m1/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=CC8=CC=CC=C87)O)C(=O)N(C5=O)C9=CC=C(C=C9)N=NC1=CC=C(C=C1)N(C)C
InChI: InChI=1S/C51H44N6O5/c1-30-13-16-35(17-14-30)54-57-48(60)42-29-41-39(46(51(42,50(57)62)32-10-5-4-6-11-32)45-38-12-8-7-9-31(38)15-28-43(45)58)26-27-40-44(41)49(61)56(47(40)59)37-24-20-34(21-25-37)53-52-33-18-22-36(23-19-33)55(2)3/h4-26,28,40-42,44,46,54,58H,27,29H2,1-3H3/t40-,41+,42-,44-,46+,51+/m0/s1
SMILES: C[C@H]1[C@H]([C@@H]([C@@H](C(O1)OC2CC(C(C(CC(=O)CC(C(CCC(=O)CC(CC(CC(=O)OC(C(C(C(C=CC=CC=CC=CC=CC=CC=C2)C)OC3CC(=O)[C@H]([C@@H](O3)C)O)C)C)O)O)C)O)O)C(=O)O)O)O)N)O
InChI: InChI=1S/C54H81NO19/c1-30-21-22-36(56)23-37(57)24-38(58)27-45(64)70-33(4)32(3)52(74-46-29-44(63)49(65)34(5)71-46)31(2)19-17-15-13-11-9-7-8-10-12-14-16-18-20-40(73-54-51(67)48(55)50(66)35(6)72-54)28-43(62)47(53(68)69)42(61)26-39(59)25-41(30)60/h7-20,30-35,37-38,40-43,46-52,54,57-58,60-62,65-67H,21-29,55H2,1-6H3,(H,68,69)/t30?,31?,32?,33?,34-,35-,37?,38?,40?,41?,42?,43?,46?,47?,48-,49-,50+,51-,52?,54?/m0/s1
SMILES: C[C@]12CCC(=O)N([C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4N(C5=CC=C(C=C5)OC)C(=O)C6=CC=CC=C6)C)C
InChI: InChI=1S/C33H42N2O3/c1-32-21-19-30(36)34(3)28(32)16-14-25-26-15-17-29(33(26,2)20-18-27(25)32)35(23-10-12-24(38-4)13-11-23)31(37)22-8-6-5-7-9-22/h5-13,25-29H,14-21H2,1-4H3/t25-,26-,27-,28+,29-,32+,33-/m0/s1
SMILES: C/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=C(C=C4)OC)OCC5=CC=CC=C5)OC/C=C/C
InChI: InChI=1S/C43H50O7/c1-4-6-27-45-38-39(46-28-7-5-2)41(48-30-34-19-13-9-14-20-34)43(50-32-36-23-25-37(44-3)26-24-36)42(49-31-35-21-15-10-16-22-35)40(38)47-29-33-17-11-8-12-18-33/h4-26,38-43H,27-32H2,1-3H3/b6-4+,7-5+/t38-,39-,40+,41+,42+,43-/m0/s1
SMILES: CC(C)[C@@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(CC6=C(C5(C)C)OC7=CC=CC=C67)C)C)C(=O)O
InChI: InChI=1S/C36H50O3/c1-21(2)22-14-17-36(31(37)38)19-18-34(6)25(29(22)36)12-13-28-33(5)20-24-23-10-8-9-11-26(23)39-30(24)32(3,4)27(33)15-16-35(28,34)7/h8-11,21-22,25,27-29H,12-20H2,1-7H3,(H,37,38)/t22-,25?,27?,28?,29?,33-,34+,35+,36-/m0/s1
SMILES: C[NH+]1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C(=O)[O-])(C#N)C#N)C3=CC=NC=C3
InChI: InChI=1S/C18H17N5O2/c1-23-7-4-12-13(8-23)15(11-2-5-22-6-3-11)18(9-19,10-20)16(21)14(12)17(24)25/h2-6,13-15,21H,7-8H2,1H3,(H,24,25)/t13-,14?,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=C4CNC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)CN6CCC7=CC(=C(C=C7C6)OC)OC
InChI: InChI=1S/C44H41F5N2O6/c1-24-35(22-51-17-16-29-18-33(54-2)34(55-3)19-31(29)21-51)56-44(57-42(24)27-10-8-25(23-52)9-11-27)28-14-12-26(13-15-28)32-7-5-4-6-30(32)20-50-43(53)36-37(45)39(47)41(49)40(48)38(36)46/h4-15,18-19,24,35,42,44,52H,16-17,20-23H2,1-3H3,(H,50,53)/t24-,35+,42+,44+/m0/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=S)C[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CSC5=NC=NN5
InChI: InChI=1S/C37H44N4O12S2/c1-19-30(17-55-37-38-18-39-41-37)52-36(53-32(19)25-11-9-24(15-42)10-12-25)26-7-6-8-27(13-26)40-31(54)14-28-33(48-21(3)44)35(50-23(5)46)34(49-22(4)45)29(51-28)16-47-20(2)43/h6-13,18-19,28-30,32-36,42H,14-17H2,1-5H3,(H,40,54)(H,38,39,41)/t19-,28-,29+,30+,32+,33-,34+,35+,36?/m0/s1
SMILES: C1CC(=O)[C@H]2[C@@H](NC(=O)NC2=C1)C3=CC4=C(C=C3)N=CC=C4
InChI: InChI=1S/C17H15N3O2/c21-14-5-1-4-13-15(14)16(20-17(22)19-13)11-6-7-12-10(9-11)3-2-8-18-12/h2-4,6-9,15-16H,1,5H2,(H2,19,20,22)/t15-,16-/m0/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@H](CC3=C(O2)C=C(C=C3OC)OC)O
InChI: InChI=1S/C18H20O5/c1-20-11-8-16(22-3)13-10-14(19)18(23-17(13)9-11)12-6-4-5-7-15(12)21-2/h4-9,14,18-19H,10H2,1-3H3/t14-,18+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O.C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O.C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O
InChI: InChI=1S/2C6H12O6.C6H12O5.C5H10O5/c2*7-1-2-3(8)4(9)5(10)6(11)12-2;1-2-3(7)4(8)5(9)6(10)11-2;6-2-1-10-5(9)4(8)3(2)7/h2*2-11H,1H2;2-10H,1H3;2-9H,1H2/t2-,3+,4+,5-,6?;2-,3-,4+,5-,6-;2-,3-,4+,5+,6+;2-,3-,4+,5?/m1100/s1
SMILES: CC1=C[C@@H]2[C@@H](CC1)[C@](CC[C@H]2[C@@]3(CC[C@H](C(O3)(C)C)Cl)C)(C)NC=O
InChI: InChI=1S/C21H34ClNO2/c1-14-6-7-16-15(12-14)17(8-10-20(16,4)23-13-24)21(5)11-9-18(22)19(2,3)25-21/h12-13,15-18H,6-11H2,1-5H3,(H,23,24)/t15-,16-,17-,18-,20-,21+/m1/s1
SMILES: CC[C@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C)OCC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C37H50N4O7/c1-5-27-19-37(27,36(46)47)40-33(43)30-18-28(48-21-26-16-11-15-24-12-9-10-17-29(24)26)20-41(30)35(45)31(22(2)3)39-34(44)32(38-23(4)42)25-13-7-6-8-14-25/h9-12,15-17,22,25,27-28,30-32H,5-8,13-14,18-21H2,1-4H3,(H,38,42)(H,39,44)(H,40,43)(H,46,47)/t27-,28+,30-,31-,32-,37+/m0/s1
SMILES: CCCCCCCCCCCCCC[C@@H]1[C@@H](CC[C@@H](O1)[C@@H](CC[C@@H](CCI)OCOC)OCOC)OCOC
InChI: InChI=1S/C31H61IO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-30-29(38-26-35-4)20-21-31(39-30)28(37-25-34-3)19-18-27(22-23-32)36-24-33-2/h27-31H,5-26H2,1-4H3/t27-,28+,29+,30+,31+/m0/s1