EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(=N)C(Cl)(Cl)Cl)OC(=O)C2=CC=CC=C2)OC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C31H25Cl3N2O13/c1-17(37)43-16-22-23(46-26(38)18-8-4-2-5-9-18)24(48-30(40)44-21-14-12-20(13-15-21)36(41)42)25(28(45-22)49-29(35)31(32,33)34)47-27(39)19-10-6-3-7-11-19/h2-15,22-25,28,35H,16H2,1H3/t22-,23-,24+,25+,28-/m1/s1
SMILES: CCC[C@H](C[C@@H]1CC[C@@H](O1)[C@@H](C)[C@@H]([C@H](C)[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)NC(C3=CC=C(C=C3)O)C(=O)N[C@H]4[C@@H]5N(C4=O)[C@H](C(S5)(C)C)C(=O)O)O)N(C)C
InChI: InChI=1S/C39H60N4O9S/c1-9-10-24(42(7)8)19-26-15-16-27(51-26)20(2)32(45)21(3)28-17-18-29(52-28)22(4)34(46)40-30(23-11-13-25(44)14-12-23)35(47)41-31-36(48)43-33(38(49)50)39(5,6)53-37(31)43/h11-14,20-22,24,26-33,37,44-45H,9-10,15-19H2,1-8H3,(H,40,46)(H,41,47)(H,49,50)/t20-,21-,22-,24-,26+,27-,28+,29-,30?,31-,32+,33+,37-/m1/s1
SMILES: CC1([C@@H]2[C@H]1[C@H]3C(=O)N[C@@H](CCCCCCCOC[C@@H](C(=O)N3C2)NC=O)C(=O)C(=O)NCC=C)C
InChI: InChI=1S/C25H38N4O6/c1-4-11-26-23(33)21(31)17-10-8-6-5-7-9-12-35-14-18(27-15-30)24(34)29-13-16-19(25(16,2)3)20(29)22(32)28-17/h4,15-20H,1,5-14H2,2-3H3,(H,26,33)(H,27,30)(H,28,32)/t16-,17-,18-,19-,20-/m0/s1
SMILES: CCOC(=O)N(CCOCCO)[C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=CC(=C6)C=O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C48H59N3O13/c1-3-24-61-48-44(50(47(56)60-4-2)20-25-59-26-23-54)30-42(49-62-32-33-14-16-36(17-15-33)51(57)58)40-28-35(11-5-7-21-52)39(13-6-8-22-53)45(46(40)48)41-29-38(18-19-43(41)64-48)63-37-12-9-10-34(27-37)31-55/h3,9-10,12,14-19,27-29,31,35,39,44-46,52-54H,1,4-8,11,13,20-26,30,32H2,2H3/t35-,39+,44-,45+,46+,48+/m0/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)NCCCN2CCCC2=O)C3=CSC=C3)CCOCCOCCO
InChI: InChI=1S/C25H38N2O7S/c1-2-33-25-20(6-12-31-14-15-32-13-11-28)21(19-7-16-35-18-19)17-22(34-25)24(30)26-8-4-10-27-9-3-5-23(27)29/h7,16-18,20-21,25,28H,2-6,8-15H2,1H3,(H,26,30)/t20-,21-,25-/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](OS(=O)(=O)O2)C3=CC=CC=C3
InChI: InChI=1S/C14H12O4S/c15-19(16)17-13(11-7-3-1-4-8-11)14(18-19)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m1/s1
SMILES: C[C@H](CN1CCCCC1)[C@H]2CCC3[C@@]2(CCC4C3=CC=C5[C@@]4(CC[C@@H](C5(C)C)O)C)C
InChI: InChI=1S/C29H47NO/c1-20(19-30-17-7-6-8-18-30)22-10-11-23-21-9-12-25-27(2,3)26(31)14-16-29(25,5)24(21)13-15-28(22,23)4/h9,12,20,22-24,26,31H,6-8,10-11,13-19H2,1-5H3/t20-,22-,23?,24?,26+,28-,29-/m1/s1
SMILES: C[C@@H](C(=O)OCCS(=O)(=O)C1=CC=CC=C1)NC(=O)[C@@H](C)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H]2O[C@@H](OC3)C4=CC=CC=C4)OCC5=CC=CC=C5)NC(=O)C
InChI: InChI=1S/C36H42N2O11S/c1-23(34(41)44-19-20-50(42,43)28-17-11-6-12-18-28)37-33(40)24(2)47-32-30(38-25(3)39)36(45-21-26-13-7-4-8-14-26)48-29-22-46-35(49-31(29)32)27-15-9-5-10-16-27/h4-18,23-24,29-32,35-36H,19-22H2,1-3H3,(H,37,40)(H,38,39)/t23-,24+,29+,30+,31+,32+,35+,36-/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC(=C(C=C5)O)OC)C)C6=CC(=NN6C)C7=C(C8=C(S7)C=CC(=C8)Cl)C
InChI: InChI=1S/C38H37ClN4O6S/c1-6-13-42-34(45)22-10-9-21-24(31(22)36(42)47)16-25-35(46)43(37(48)38(25,3)32(21)19-7-11-27(44)28(14-19)49-5)30-17-26(40-41(30)4)33-18(2)23-15-20(39)8-12-29(23)50-33/h7-9,11-12,14-15,17,22,24-25,31-32,44H,6,10,13,16H2,1-5H3/t22-,24+,25-,31-,32-,38+/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@]2([C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C29H52O4Si/c1-19(33-34(8,9)26(3,4)5)23-14-17-29(31)25-11-10-21-18-22(32-20(2)30)12-15-27(21,6)24(25)13-16-28(23,29)7/h19,21-25,31H,10-18H2,1-9H3/t19-,21+,22-,23+,24-,25+,27-,28+,29-/m0/s1
SMILES: C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@H](C3)O)O)/[C@@H]1CC=C2C4(CC4)C/C=C\C(C(F)(F)F)(C(F)(F)F)O
InChI: InChI=1S/C27H34F6O3/c1-23-9-2-4-18(6-5-17-14-19(34)16-20(35)15-17)21(23)7-8-22(23)24(12-13-24)10-3-11-25(36,26(28,29)30)27(31,32)33/h3,5-6,8,11,19-21,34-36H,2,4,7,9-10,12-16H2,1H3/b11-3-,18-6+/t19-,20-,21+,23+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)COC2=CC(=C(C=C2)Cl)C
InChI: InChI=1S/C19H26ClNO4/c1-12-5-4-6-17(14(12)3)21-18(22)10-25-19(23)11-24-15-7-8-16(20)13(2)9-15/h7-9,12,14,17H,4-6,10-11H2,1-3H3,(H,21,22)/t12-,14+,17-/m1/s1
SMILES: C[C@H]1C[C@H]1C(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCOCC3)OC
InChI: InChI=1S/C16H22N2O5S/c1-11-9-13(11)16(19)17-14-10-12(3-4-15(14)22-2)24(20,21)18-5-7-23-8-6-18/h3-4,10-11,13H,5-9H2,1-2H3,(H,17,19)/t11-,13+/m0/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@H]1C[N+](=O)[O-])CC(=O)OCC2=CSC(=N2)NC3=CC=C(C=C3)C
InChI: InChI=1S/C20H23N3O5S/c1-12-3-5-14(6-4-12)21-20-22-15(11-29-20)10-28-19(25)8-16-17(9-23(26)27)13(2)7-18(16)24/h3-6,11,13,16-17H,7-10H2,1-2H3,(H,21,22)/t13-,16-,17+/m1/s1
SMILES: CCC1=CC=C(C=C1)N(CC2=CC(=O)N3C=CC=CC3=N2)C4=N[C@@H]5CS(=O)(=O)C[C@H]5S4
InChI: InChI=1S/C22H22N4O3S2/c1-2-15-6-8-17(9-7-15)26(22-24-18-13-31(28,29)14-19(18)30-22)12-16-11-21(27)25-10-4-3-5-20(25)23-16/h3-11,18-19H,2,12-14H2,1H3/t18-,19-/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=S)N(N=N2)CN3CCC[C@@H]4[C@@H]3CCCC4
InChI: InChI=1S/C18H25N5OS/c1-24-16-10-8-15(9-11-16)23-18(25)22(19-20-23)13-21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17H,2-7,12-13H2,1H3/t14-,17+/m1/s1
SMILES: C[C@]12C[C@@H]([C@@H]3C4=C(CC[C@]3([C@@H]1CC[C@@H]2O)C=C)C=C(C=C4)O)CCCCCN5CCOCC5
InChI: InChI=1S/C29H43NO3/c1-3-29-13-12-21-19-23(31)8-9-24(21)27(29)22(20-28(2)25(29)10-11-26(28)32)7-5-4-6-14-30-15-17-33-18-16-30/h3,8-9,19,22,25-27,31-32H,1,4-7,10-18,20H2,2H3/t22-,25+,26-,27+,28-,29-/m0/s1
SMILES: COCO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC(=NN5C=C4)OC)C(=O)O
InChI: InChI=1S/C21H21N9O7S2/c1-35-9-37-26-13(16-24-21(22)39-27-16)17(31)23-14-18(32)30-15(20(33)34)10(8-38-19(14)30)7-28-5-6-29-12(28)4-3-11(25-29)36-2/h3-6,14,19H,7-9H2,1-2H3,(H3-,22,23,24,27,31,33,34)/p+1/b26-13-/t14-,19-/m1/s1
SMILES: C[C@H]1CC=C2[C@H](C1)[C@@H](C(=C(C2(C#N)C#N)N)C#N)C3=CC=CC=C3Cl
InChI: InChI=1S/C20H17ClN4/c1-12-6-7-16-14(8-12)18(13-4-2-3-5-17(13)21)15(9-22)19(25)20(16,10-23)11-24/h2-5,7,12,14,18H,6,8,25H2,1H3/t12-,14-,18-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C(=CC=C4)F)O)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)N7N1C(=O)N(C7=O)C8=CC=CC=C8
InChI: InChI=1S/C36H26ClF2N5O5/c37-21-11-9-20(10-12-21)36-27(32(46)43(33(36)47)40-23-15-13-22(38)14-16-23)19-29-25(30(36)26-7-4-8-28(39)31(26)45)17-18-41-34(48)42(35(49)44(29)41)24-5-2-1-3-6-24/h1-17,27,29-30,40,45H,18-19H2/t27-,29+,30+,36+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(C[C@H](COCC3=CC=CC=C3)O)CC45CC6CC(C4)CC(C6)C5)O)C7=C(C=C(C[C@H](CC1)O)C=C7)C(=O)C8=CC9=CC=CC=C9S8)C
InChI: InChI=1S/C52H65NO5S/c1-35-9-8-19-50(2)46(44-17-15-37(24-42(54)16-14-35)25-45(44)49(56)48-26-41-12-6-7-13-47(41)59-48)18-20-52(50,57)34-53(30-43(55)32-58-31-36-10-4-3-5-11-36)33-51-27-38-21-39(28-51)23-40(22-38)29-51/h3-7,9-13,15,17,25-26,38-40,42-43,46,54-55,57H,8,14,16,18-24,27-34H2,1-2H3/t38?,39?,40?,42-,43+,46-,50-,51?,52+/m0/s1
SMILES: CCCNC(=O)N(C)[C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCC=C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C42H56N4O9/c1-5-20-43-41(49)45(4)38-27-36(44-54-28-29-14-16-31(17-15-29)46(50)51)34-25-30(12-8-10-21-47)33(13-9-11-22-48)39-35-26-32(52-23-6-2)18-19-37(35)55-42(38,40(34)39)53-24-7-3/h6-7,14-19,25-26,30,33,38-40,47-48H,2-3,5,8-13,20-24,27-28H2,1,4H3,(H,43,49)/t30-,33+,38-,39+,40+,42+/m0/s1
SMILES: CCOC1=CC2=NC3=C(C=C2C=C1)C(=C(S3)C(=O)N[C@H]4CCCC[C@@H]4C)N
InChI: InChI=1S/C21H25N3O2S/c1-3-26-14-9-8-13-10-15-18(22)19(27-21(15)24-17(13)11-14)20(25)23-16-7-5-4-6-12(16)2/h8-12,16H,3-7,22H2,1-2H3,(H,23,25)/t12-,16-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)NC2=CC(=CC=C2)[N+](=O)[O-])O)O)O
InChI: InChI=1S/C12H16N2O6/c1-6-9(15)10(16)11(17)12(20-6)13-7-3-2-4-8(5-7)14(18)19/h2-6,9-13,15-17H,1H3/t6-,9+,10+,11+,12-/m1/s1
SMILES: CCC(C)C(=O)O[C@H]\1C/C=C(/[C@H](C[C@H]2[C@H](C(=O)O[C@@H]2/C=C1\C)C)OC(=O)C)\C
InChI: InChI=1S/C22H32O6/c1-7-12(2)21(24)27-18-9-8-13(3)19(26-16(6)23)11-17-15(5)22(25)28-20(17)10-14(18)4/h8,10,12,15,17-20H,7,9,11H2,1-6H3/b13-8+,14-10+/t12?,15-,17+,18+,19+,20-/m1/s1
SMILES: CCC(=O)[C@@H]1[C@@H](CC(=O)[C@H]([C@H]1C2=CC=CO2)C)C3=CC=CO3
InChI: InChI=1S/C18H20O4/c1-3-13(19)18-12(15-6-4-8-21-15)10-14(20)11(2)17(18)16-7-5-9-22-16/h4-9,11-12,17-18H,3,10H2,1-2H3/t11-,12+,17+,18+/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2[C@H]3C(=NC4=C2C(=O)CC(C4)(C)C)C5=CC=CC=C5C3=O
InChI: InChI=1S/C26H25NO3/c1-13-9-15(10-14(2)24(13)29)20-21-18(11-26(3,4)12-19(21)28)27-23-16-7-5-6-8-17(16)25(30)22(20)23/h5-10,20,22,29H,11-12H2,1-4H3/t20-,22+/m1/s1
SMILES: C1C=C(C[C@H]2[C@@H]1C(=O)N(C2=O)CNC3=CC(=CC=C3)[N+](=O)[O-])Cl
InChI: InChI=1S/C15H14ClN3O4/c16-9-4-5-12-13(6-9)15(21)18(14(12)20)8-17-10-2-1-3-11(7-10)19(22)23/h1-4,7,12-13,17H,5-6,8H2/t12-,13+/m1/s1
SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4C(C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
InChI: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18?,20+,21?,22+,23-,24-,25+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OC4=CC=C(C=C4)C5=NN=C(S5)N)/CO2)C)C)C)(C)O
InChI: InChI=1S/C42H62N6O11S/c1-12-31-42(9,53)36-23(4)32(44-26(7)49)21(2)18-41(8,55-20-28(19-54-36)47-59-29-15-13-27(14-16-29)37-45-46-40(43)60-37)35(24(5)33(50)25(6)38(52)57-31)58-39-34(51)30(48(10)11)17-22(3)56-39/h13-16,21-25,30-31,34-36,39,51,53H,12,17-20H2,1-11H3,(H2,43,46)/b44-32?,47-28+/t21-,22-,23+,24+,25-,30+,31-,34-,35-,36-,39+,41-,42-/m1/s1
SMILES: CC(C)(C[N+](C)(C)C)[C@H]1C2=C(CCCC2)[C@@H]3CCCC[C@@H]3O1
InChI: InChI=1S/C20H36NO/c1-20(2,14-21(3,4)5)19-17-12-7-6-10-15(17)16-11-8-9-13-18(16)22-19/h16,18-19H,6-14H2,1-5H3/q+1/t16-,18-,19+/m0/s1
SMILES: C1CCOC(C1)O[C@@H]2[C@H](O[C@H]([C@@H]2F)N3C=NC4=C(N=CN=C43)N)CCP(=O)(CP(=O)(O)O)O
InChI: InChI=1S/C17H26FN5O8P2/c18-12-14(31-11-3-1-2-5-29-11)10(4-6-32(24,25)9-33(26,27)28)30-17(12)23-8-22-13-15(19)20-7-21-16(13)23/h7-8,10-12,14,17H,1-6,9H2,(H,24,25)(H2,19,20,21)(H2,26,27,28)/t10-,11?,12-,14-,17-/m1/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)OC5=CC=C(C=C5)[N+](=O)[O-])C)O)O)C
InChI: InChI=1S/C32H45NO9/c1-18(5-12-28(36)40-4)23-10-11-24-29-25(17-27(35)32(23,24)3)31(2)14-13-22(15-19(31)16-26(29)34)42-30(37)41-21-8-6-20(7-9-21)33(38)39/h6-9,18-19,22-27,29,34-35H,5,10-17H2,1-4H3/t18-,19+,22-,23-,24+,25+,26-,27+,29+,31+,32-/m1/s1
SMILES: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(Cl)(Cl)Cl)C)C)C)OC1
InChI: InChI=1S/C41H59Cl3O12/c1-20-10-15-40(50-18-20)21(2)32-30(56-40)17-29-27-9-8-25-16-26(11-13-38(25,6)28(27)12-14-39(29,32)7)53-36-35(55-37(48)41(42,43)44)34(52-24(5)47)33(51-23(4)46)31(54-36)19-49-22(3)45/h20-21,25-36H,8-19H2,1-7H3/t20-,21-,25?,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,38-,39-,40+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H](C(=C)CO2)OC(O3)(C)C
InChI: InChI=1S/C14H18N2O5/c1-7-5-16(13(18)15-11(7)17)12-10-9(8(2)6-19-12)20-14(3,4)21-10/h5,9-10,12H,2,6H2,1,3-4H3,(H,15,17,18)/t9-,10-,12-/m1/s1
SMILES: CC(C)(C)[C@@]1(C[C@H]2[C@@]3(C14[C@H](C(=O)OC4OC3=O)O)CC(=O)O2)O
InChI: InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11?,13-,14+,15?/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=C(C4=CC(=O)CC[C@]34C)CCC5=CC=CC=C5
InChI: InChI=1S/C27H32O2/c1-26-14-12-20(28)17-24(26)19(9-8-18-6-4-3-5-7-18)16-21-22-10-11-25(29)27(22,2)15-13-23(21)26/h3-7,16-17,21-23H,8-15H2,1-2H3/t21-,22-,23-,26+,27-/m0/s1
SMILES: CC(C)(C)[C@@H]1C[C@@H]2[C@]34[C@]15C=CO[C@H]5[C@]3(C(=O)C=C4)C(=O)O2
InChI: InChI=1S/C17H18O4/c1-14(2,3)9-8-11-16-5-4-10(18)17(16,13(19)21-11)12-15(9,16)6-7-20-12/h4-7,9,11-12H,8H2,1-3H3/t9-,11+,12+,15+,16+,17+/m0/s1
SMILES: CCC[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI: InChI=1S/C32H51N3O6S/c1-5-11-29-28(16-17-42(29,39)40)41-31(38)33-25(18-22-12-7-6-8-13-22)27(36)21-35-20-24-15-10-9-14-23(24)19-26(35)30(37)34-32(2,3)4/h6-8,12-13,23-29,36H,5,9-11,14-21H2,1-4H3,(H,33,38)(H,34,37)/t23-,24+,25-,26-,27+,28+,29+/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC(=O)NCC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C20H20FN3O6/c21-12-5-7-13(8-6-12)23-16(25)9-22-17(26)11-30-18(27)10-24-19(28)14-3-1-2-4-15(14)20(24)29/h1-2,5-8,14-15H,3-4,9-11H2,(H,22,26)(H,23,25)/t14-,15+
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)OCCNC(=O)CC[C@@H](C(=O)O)N)N
InChI: InChI=1S/C39H56N10O14/c1-17(2)13-22(35(56)49-24-15-48-29-27(31(53)28(41)18(3)30(29)52)20(16-63-37(42)59)39(48,61-5)32(24)49)46-33(54)19(4)45-34(55)23-7-6-11-47(23)26(51)14-44-38(60)62-12-10-43-25(50)9-8-21(40)36(57)58/h17,19-24,32H,6-16,40-41H2,1-5H3,(H2,42,59)(H,43,50)(H,44,60)(H,45,55)(H,46,54)(H,57,58)/t19-,20+,21-,22-,23-,24-,32-,39+,49?/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O
InChI: InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16+,17+,19+,21-,22+,23+,24+/m1/s1
SMILES: C1=C(C(=NC(=N1)N)N)C2=CN(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C12H16N6O4/c13-10-5(1-15-12(14)17-10)6-2-18(4-16-6)11-9(21)8(20)7(3-19)22-11/h1-2,4,7-9,11,19-21H,3H2,(H4,13,14,15,17)/t7-,8-,9-,11-/m1/s1
SMILES: C=CCC1=C2C(=CC=C1)[C@H]([C@@H]3[C@H](O2)CCCC3=O)C4=C(CCCC4=O)O
InChI: InChI=1S/C22H24O4/c1-2-6-13-7-3-8-14-19(20-15(23)9-4-10-16(20)24)21-17(25)11-5-12-18(21)26-22(13)14/h2-3,7-8,18-19,21,23H,1,4-6,9-12H2/t18-,19+,21+/m1/s1
SMILES: CC(=CCC[C@]1([C@@](N(C(=O)O1)C2CC(NC(C2)(C)C)(C)C)(C)O)C)C
InChI: InChI=1S/C20H36N2O3/c1-14(2)10-9-11-19(7)20(8,24)22(16(23)25-19)15-12-17(3,4)21-18(5,6)13-15/h10,15,21,24H,9,11-13H2,1-8H3/t19-,20+/m0/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@H]4C=C)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C27H28N2O3/c1-3-18-17-29-14-12-20(18)15-25(29)26(32-27(30)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(31-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3/t18-,20+,25+,26-/m1/s1
SMILES: CC1(C=CC(=O)[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4O)C
InChI: InChI=1S/C20H26O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,12-14,16,21,23H,1,4-5,8-10H2,2-3H3/t12-,13-,14-,16?,19+,20+/m1/s1
SMILES: C1[C@H](C[C@@H]([C@H]1O)OCC2=CC=CC=C2)NC3=CC(=NC(=N3)N)Cl
InChI: InChI=1S/C16H19ClN4O2/c17-14-8-15(21-16(18)20-14)19-11-6-12(22)13(7-11)23-9-10-4-2-1-3-5-10/h1-5,8,11-13,22H,6-7,9H2,(H3,18,19,20,21)/t11-,12+,13+/m1/s1
SMILES: C[C@@H](CCC(=O)[C@H](C)C1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C)C)COC(=O)C
InChI: InChI=1S/C35H58O5Si/c1-22(21-39-24(3)36)11-14-30(37)23(2)32-31(38)20-29-27-13-12-25-19-26(40-41(9,10)33(4,5)6)15-17-34(25,7)28(27)16-18-35(29,32)8/h12,22-23,26-29,32H,11,13-21H2,1-10H3/t22-,23-,26-,27+,28-,29-,32?,34-,35-/m0/s1
SMILES: CN(C)CCN1C2=CC=CC=C2S[C@@H]([C@@H](C1=O)OC(=O)C3=CC(=C(C=C3)[N+](=O)[O-])OC)C4=CC=C(C=C4)OC
InChI: InChI=1S/C28H29N3O7S/c1-29(2)15-16-30-22-7-5-6-8-24(22)39-26(18-9-12-20(36-3)13-10-18)25(27(30)32)38-28(33)19-11-14-21(31(34)35)23(17-19)37-4/h5-14,17,25-26H,15-16H2,1-4H3/t25-,26+/m0/s1
SMILES: C1C[C@H]2[C@H]([C@H]3[C@H]1C(CC3)O)[C@@H](CC4=C2C=CC(=C4)O)F
InChI: InChI=1S/C17H21FO2/c18-15-8-9-7-10(19)1-2-11(9)13-4-3-12-14(17(13)15)5-6-16(12)20/h1-2,7,12-17,19-20H,3-6,8H2/t12-,13+,14+,15+,16?,17+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@@H](C)OC2=CC=CC(=C2)N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O
InChI: InChI=1S/C25H25NO4/c1-14-6-8-16(9-7-14)23(27)15(2)30-20-5-3-4-19(13-20)26-24(28)21-17-10-11-18(12-17)22(21)25(26)29/h3-9,13,15,17-18,21-22H,10-12H2,1-2H3/t15-,17-,18+,21+,22+/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)OC4=CC=C(C=C4)Br
InChI: InChI=1S/C21H18BrNO4/c22-14-8-10-16(11-9-14)27-21(26)13-4-3-5-15(12-13)23-19(24)17-6-1-2-7-18(17)20(23)25/h3-5,8-12,17-18H,1-2,6-7H2/t17-,18-/m1/s1
SMILES: CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)/C=C\C7=CC=C(C=C7)C=O)C)C)CCC(=O)OC)CC4)C)C.[Zn+2]
InChI: InChI=1S/C41H41N4O3.Zn/c1-7-28-22(2)34-19-38-29(13-12-26-8-10-27(21-46)11-9-26)23(3)33(43-38)18-35-25(5)31(16-17-39(47)48-6)41(44-35)32-15-14-30-24(4)36(45-40(30)32)20-37(28)42-34;/h8-13,18-21,25,31H,7,14-17H2,1-6H3,(H-,42,43,44,45,46);/q-1;+2/p-1/t25-,31-;/m0./s1
SMILES: CCOC(=O)[C@@]1(C/C=C(/C=C/CC/C=C(/C=C/[C@H](C[C@H](C[C@H]1O)O)OC(=O)C2=CC=CC=C2)\C)\C)C
InChI: InChI=1S/C30H40O6/c1-5-35-29(34)30(4)19-18-23(3)13-9-6-8-12-22(2)16-17-26(20-25(31)21-27(30)32)36-28(33)24-14-10-7-11-15-24/h7,9-18,25-27,31-32H,5-6,8,19-21H2,1-4H3/b13-9+,17-16+,22-12+,23-18+/t25-,26-,27-,30-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[C@H]([C@@H]1OS(=O)(=O)C)N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC
InChI: InChI=1S/C37H46N2O10SSi/c1-36(2,3)51(7,8)49-32-30(47-34(33(32)48-50(6,42)43)39-23-22-31(40)38-35(39)41)24-46-37(25-12-10-9-11-13-25,26-14-18-28(44-4)19-15-26)27-16-20-29(45-5)21-17-27/h9-23,30,32-34H,24H2,1-8H3,(H,38,40,41)/t30-,32-,33-,34-/m1/s1
SMILES: CCCC[Sn](CCCC)(CCCC)/C=C/[C@@H](C)[C@@H](CC1C[C@H]([C@H](C1)O)O)O
InChI: InChI=1S/C11H19O3.3C4H9.Sn/c1-3-7(2)9(12)4-8-5-10(13)11(14)6-8;3*1-3-4-2;/h1,3,7-14H,4-6H2,2H3;3*1,3-4H2,2H3;/t7-,8?,9-,10-,11+;;;;/m1..../s1
SMILES: CC1CCC2(CC1)[C@H]3[C@@H]([C@@H]4[NH+]2CCC4)C(=O)N(C3=O)C5=CC=CC=C5
InChI: InChI=1S/C21H26N2O2/c1-14-9-11-21(12-10-14)18-17(16-8-5-13-22(16)21)19(24)23(20(18)25)15-6-3-2-4-7-15/h2-4,6-7,14,16-18H,5,8-13H2,1H3/p+1/t14?,16-,17-,18+,21?/m1/s1
SMILES: CCCN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NCC)OCC=C)CCCCO)CCCCO)C(=O)OCCOCC6=CC=CC=C6
InChI: InChI=1S/C48H67N3O11/c1-4-23-51(47(55)58-29-28-56-33-34-16-8-7-9-17-34)42-32-40(50-62-43-20-12-15-27-57-43)38-30-35(18-10-13-24-52)37(19-11-14-25-53)44-39-31-36(60-46(54)49-6-3)21-22-41(39)61-48(42,45(38)44)59-26-5-2/h5,7-9,16-17,21-22,30-31,35,37,42-45,52-53H,2,4,6,10-15,18-20,23-29,32-33H2,1,3H3,(H,49,54)/t35-,37+,42-,43?,44+,45+,48+/m0/s1
SMILES: C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)O)C)C)OC1
InChI: InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27?/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2OC(=O)C4=CC=C(C=C4)S(=O)(=O)N)CCC5=CC(=O)CC[C@]35C
InChI: InChI=1S/C26H33NO5S/c1-25-13-11-18(28)15-17(25)5-8-20-21-9-10-23(26(21,2)14-12-22(20)25)32-24(29)16-3-6-19(7-4-16)33(27,30)31/h3-4,6-7,15,20-23H,5,8-14H2,1-2H3,(H2,27,30,31)/t20?,21?,22?,23-,25-,26-/m0/s1
SMILES: CC1=C(N2[C@H]([C@@H](C2=O)NC(=O)[C@H](C3=CCC=CC3)N)SC1)C(=O)O
InChI: InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11+,15-/m0/s1
SMILES: C1[C@@H]2[C@@H]([C@@H]([C@@H]1SC3=CC=CC=C3[N+](=O)[O-])Cl)C4=C(C(=CC=C4)C(=O)O)N[C@H]2C5=CC=C(C=C5)F
InChI: InChI=1S/C25H20ClFN2O4S/c26-22-20(34-19-7-2-1-6-18(19)29(32)33)12-17-21(22)15-4-3-5-16(25(30)31)24(15)28-23(17)13-8-10-14(27)11-9-13/h1-11,17,20-23,28H,12H2,(H,30,31)/t17-,20-,21+,22-,23+/m1/s1
SMILES: CC12CCC3C(C1C[C@H]([C@@H]2C4CCCCO4)O)C(=O)C=C5C3(CC[C@@H](C5)O)C
InChI: InChI=1S/C24H36O4/c1-23-8-6-15(25)11-14(23)12-18(26)21-16(23)7-9-24(2)17(21)13-19(27)22(24)20-5-3-4-10-28-20/h12,15-17,19-22,25,27H,3-11,13H2,1-2H3/t15-,16?,17?,19+,20?,21?,22+,23?,24?/m0/s1
SMILES: CC1=NN(C2=C1[C@H]([C@@H](C(=O)N2)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4OC)C5=CC=CC=C5
InChI: InChI=1S/C27H24N4O3/c1-17-22-23(20-15-9-10-16-21(20)34-2)24(28-26(32)18-11-5-3-6-12-18)27(33)29-25(22)31(30-17)19-13-7-4-8-14-19/h3-16,23-24H,1-2H3,(H,28,32)(H,29,33)/t23-,24+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)O)C.[Na]
InChI: InChI=1S/C27H48O5S.Na/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28)24-15-19(32-33(29,30)31)11-13-27(24,5)23(20)12-14-26(21,22)4;/h17-25,28H,6-16H2,1-5H3,(H,29,30,31);/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27-;/m1./s1
SMILES: COC1=CC=C(C=C1)/C=C/C2=CC3=C(C=C2)NC(=O)[C@@H]4[C@H](CCN4C3=O)NC(=O)COCC(=O)[O-]
InChI: InChI=1S/C25H25N3O7/c1-34-17-7-4-15(5-8-17)2-3-16-6-9-19-18(12-16)25(33)28-11-10-20(23(28)24(32)27-19)26-21(29)13-35-14-22(30)31/h2-9,12,20,23H,10-11,13-14H2,1H3,(H,26,29)(H,27,32)(H,30,31)/p-1/b3-2+/t20-,23-/m0/s1
SMILES: CC(=O)OCC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)C
InChI: InChI=1S/C25H34O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3/t19-,20+,21+,23+,24+,25-/m1/s1
SMILES: CC(=CC(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)CCCCCCCC[N+]34CCC[C@@H]3[C@@H](CC4)COC(=O)C=C(C)C)C
InChI: InChI=1S/C34H58N2O4/c1-27(2)23-33(37)39-25-29-15-21-35(19-11-13-31(29)35)17-9-7-5-6-8-10-18-36-20-12-14-32(36)30(16-22-36)26-40-34(38)24-28(3)4/h23-24,29-32H,5-22,25-26H2,1-4H3/q+2/t29-,30-,31+,32+,35?,36?/m0/s1
SMILES: CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O
InChI: InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17+,18+,19+,20+,21-,23+,24-,25+,26-,28-,29+,30+/m0/s1
SMILES: CC1=CC=CC=C1CN(CC2=CC=CC=C2C)C(=O)CN3C[C@@H]([C@H]([C@@H]3C4=CC=C(C=C4)OC)C(=O)O)C5=C6C(=CC=C5)OCO6
InChI: InChI=1S/C37H38N2O6/c1-24-9-4-6-11-27(24)19-38(20-28-12-7-5-10-25(28)2)33(40)22-39-21-31(30-13-8-14-32-36(30)45-23-44-32)34(37(41)42)35(39)26-15-17-29(43-3)18-16-26/h4-18,31,34-35H,19-23H2,1-3H3,(H,41,42)/t31-,34-,35+/m1/s1
SMILES: C1CCC(CC1)C[C@H](C(C(=O)O[C@@H]2[C@@H](CC3=CC=CC=C23)N)O)N
InChI: InChI=1S/C19H28N2O3/c20-15(10-12-6-2-1-3-7-12)17(22)19(23)24-18-14-9-5-4-8-13(14)11-16(18)21/h4-5,8-9,12,15-18,22H,1-3,6-7,10-11,20-21H2/t15-,16-,17?,18+/m1/s1
SMILES: CC(=O)N[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C21H29NO3/c1-12(23)22-19-18(25)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-17,19H,4-9,11H2,1-3H3,(H,22,23)/t15-,16+,17-,19-,20-,21-/m0/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C(=O)N(C4=O)NC(=O)C5=CC=CC=C5Cl
InChI: InChI=1S/C18H15ClN2O3/c19-12-4-2-1-3-9(12)15(22)20-21-16(23)13-10-5-6-11(14(13)17(21)24)18(10)7-8-18/h1-6,10-11,13-14H,7-8H2,(H,20,22)/t10-,11+,13+,14-
SMILES: CCOP(=O)([C@@H](C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)F)OCC
InChI: InChI=1S/C39H46FO8P/c1-3-46-49(41,47-4-2)35(40)25-34-36(42-26-30-17-9-5-10-18-30)37(43-27-31-19-11-6-12-20-31)38(44-28-32-21-13-7-14-22-32)39(48-34)45-29-33-23-15-8-16-24-33/h5-24,34-39H,3-4,25-29H2,1-2H3/t34-,35+,36-,37+,38-,39-/m1/s1
SMILES: CC(C)(C)C(=O)OCOC(=O)C1=CCS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CSC(=N3)NC(=O)[C@H](CCCCN)N
InChI: InChI=1S/C25H35N7O8S2/c1-25(2,3)23(37)40-12-39-22(36)15-8-10-41-21-17(20(35)32(15)21)29-19(34)16(31-38-4)14-11-42-24(28-14)30-18(33)13(27)7-5-6-9-26/h8,11,13,17,21H,5-7,9-10,12,26-27H2,1-4H3,(H,29,34)(H,28,30,33)/b31-16-/t13-,17+,21+/m0/s1
SMILES: C/C=C(/C)\C(=O)O[C@@H]1CC2([C@@H](O2)[C@@H]3[C@@H](O3)C(=C)[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C
InChI: InChI=1S/C20H24O7/c1-6-8(2)18(22)24-11-7-20(5)17(27-20)16-14(25-16)10(4)13(21)15-12(11)9(3)19(23)26-15/h6,11-17,21H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13+,14+,15+,16+,17+,20?/m1/s1
SMILES: COC(=O)[C@@H]1[C@H](N(N=C1C2=C(N=C3C=CC=CN3C2=O)N4CCCC4)C5=CC=CC=C5)C(=O)OC
InChI: InChI=1S/C25H25N5O5/c1-34-24(32)18-20(27-30(21(18)25(33)35-2)16-10-4-3-5-11-16)19-22(28-13-8-9-14-28)26-17-12-6-7-15-29(17)23(19)31/h3-7,10-12,15,18,21H,8-9,13-14H2,1-2H3/t18-,21-/m0/s1
SMILES: C/C/1=C\CC[C@]2([C@@H](O2)C[C@@H](CC/C(=C/CC1)/C)C(=C)C)CO
InChI: InChI=1S/C20H32O2/c1-15(2)18-11-10-17(4)8-5-7-16(3)9-6-12-20(14-21)19(13-18)22-20/h8-9,18-19,21H,1,5-7,10-14H2,2-4H3/b16-9+,17-8+/t18-,19+,20-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC[C@@H]3CC[C@@H]([C@@H](N3C(=O)OC)C(=O)OC)O
InChI: InChI=1S/C27H37NO6Si/c1-27(2,3)35(21-12-8-6-9-13-21,22-14-10-7-11-15-22)34-19-18-20-16-17-23(29)24(25(30)32-4)28(20)26(31)33-5/h6-15,20,23-24,29H,16-19H2,1-5H3/t20-,23-,24+/m0/s1