EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCCCCCCCC/C=C/C[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)N)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C59H75NO8/c1-2-3-4-5-6-7-8-9-10-11-12-28-39-52(61-40-46-29-18-13-19-30-46)54(62-41-47-31-20-14-21-32-47)51(60)44-65-59-57(64-43-49-35-24-16-25-36-49)56(63-42-48-33-22-15-23-34-48)55-53(67-59)45-66-58(68-55)50-37-26-17-27-38-50/h12-38,51-59H,2-11,39-45,60H2,1H3/b28-12+/t51-,52+,53+,54-,55-,56-,57+,58+,59-/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)COC(=O)C2=CC=CC=C2C)C(C)C
InChI: InChI=1S/C20H28O4/c1-13(2)16-10-9-14(3)11-18(16)24-19(21)12-23-20(22)17-8-6-5-7-15(17)4/h5-8,13-14,16,18H,9-12H2,1-4H3/t14-,16-,18-/m1/s1
SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC(=S)NNC(=O)[C@H]3C[C@@H]3C4=CC=CC=C4
InChI: InChI=1S/C22H20N4O3S/c1-13-18(19(26-29-13)15-10-6-3-7-11-15)21(28)23-22(30)25-24-20(27)17-12-16(17)14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3,(H,24,27)(H2,23,25,28,30)/t16-,17+/m1/s1
SMILES: CC1([C@@H]([C@H](C2=C(O1)C(=C(C=C2)CN(C3=CC(=CC=C3)Br)C(=O)C4=CC=CC=C4)OC)SC5=CC=CC=C5)O)C
InChI: InChI=1S/C32H30BrNO4S/c1-32(2)30(35)29(39-25-15-8-5-9-16-25)26-18-17-22(27(37-3)28(26)38-32)20-34(24-14-10-13-23(33)19-24)31(36)21-11-6-4-7-12-21/h4-19,29-30,35H,20H2,1-3H3/t29-,30+/m0/s1
SMILES: C[C@H]\1C/C=C/[C@H]2[C@H]3[C@]([18O]3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
InChI: InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1/i39+2
SMILES: COC(=O)C1=C[C@@H]2[C@H](C1)[C@]3(C[C@@H]2C=C3)C(=O)OC
InChI: InChI=1S/C14H16O4/c1-17-12(15)9-5-10-8-3-4-14(7-8,11(10)6-9)13(16)18-2/h3-5,8,10-11H,6-7H2,1-2H3/t8-,10-,11-,14-/m0/s1
SMILES: COC1=CC=CC(=C1)[C@H]2[C@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)C(=O)[O-]
InChI: InChI=1S/C20H19NO3/c1-24-14-5-2-4-12(10-14)19-16-7-3-6-15(16)17-11-13(20(22)23)8-9-18(17)21-19/h2-6,8-11,15-16,19,21H,7H2,1H3,(H,22,23)/p-1/t15-,16-,19-/m0/s1
SMILES: CC(C)[C@H]1[C@@H](C[Si](O1)(C)C)NN(C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H28N2OSi/c1-16(2)20-19(15-24(3,4)23-20)21-22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19-21H,15H2,1-4H3/t19-,20+/m1/s1
SMILES: C1=CC=C2C3[C@@H]4[C@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)CC(=O)OC6=CC=C(C=C6)Br
InChI: InChI=1S/C26H18BrNO4/c27-14-9-11-15(12-10-14)32-20(29)13-28-25(30)23-21-16-5-1-2-6-17(16)22(24(23)26(28)31)19-8-4-3-7-18(19)21/h1-12,21-24H,13H2/t21?,22?,23-,24+
SMILES: C[C@@H]1C(=C(F)F)C[C@H]([C@H](O1)OC)OC(=O)C(C)(C)C
InChI: InChI=1S/C13H20F2O4/c1-7-8(10(14)15)6-9(11(17-5)18-7)19-12(16)13(2,3)4/h7,9,11H,6H2,1-5H3/t7-,9-,11+/m1/s1
SMILES: C[C@@H]1CC=C2[C@@H]1[C@H]3[C@H](C3(C)C)C[C@@H]([C@]2(C)O)O
InChI: InChI=1S/C15H24O2/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11(16)15(9,4)17/h6,8,10-13,16-17H,5,7H2,1-4H3/t8-,10-,11+,12-,13-,15-/m1/s1
SMILES: C1C[NH+](CC[NH+]1C[C@H]2C[C@H]3C[C@@H]2C=C3)CC4=CC=CC=N4
InChI: InChI=1S/C18H25N3/c1-2-6-19-18(3-1)14-21-9-7-20(8-10-21)13-17-12-15-4-5-16(17)11-15/h1-6,15-17H,7-14H2/p+2/t15-,16+,17-/m1/s1
SMILES: COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI: InChI=1S/C21H18O13/c1-30-16-7(23)2-5-11-10-6(20(29)34-18(11)16)3-8(13(25)17(10)33-19(5)28)31-21-15(27)14(26)12(24)9(4-22)32-21/h2-3,9,12,14-15,21-27H,4H2,1H3/t9-,12-,14+,15-,21-/m1/s1
SMILES: CC1=CC(=NN1C)C(=O)N(CCN2CCOCC2)C[C@H]3C[C@H]4C[C@@H]3C=C4
InChI: InChI=1S/C20H30N4O2/c1-15-11-19(21-22(15)2)20(25)24(6-5-23-7-9-26-10-8-23)14-18-13-16-3-4-17(18)12-16/h3-4,11,16-18H,5-10,12-14H2,1-2H3/t16-,17+,18-/m1/s1
SMILES: C1CC[C@]23[C@H](C1)[C@@H](C[C@]4([NH+]2CCO4)C5=CC=CC=C5O3)C6=CC=CC=C6
InChI: InChI=1S/C23H25NO2/c1-2-8-17(9-3-1)18-16-23-20-11-4-5-12-21(20)26-22(24(23)14-15-25-23)13-7-6-10-19(18)22/h1-5,8-9,11-12,18-19H,6-7,10,13-16H2/p+1/t18-,19+,22-,23+/m0/s1
SMILES: CCN1C(=CC(=N1)C(=O)C[C@@H]2[C@H](C(=O)N2C(C(=O)OCC=C)Cl)[C@@H](C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C24H38ClN3O5Si/c1-10-12-32-23(31)21(25)28-18(14-19(29)17-13-15(3)27(11-2)26-17)20(22(28)30)16(4)33-34(8,9)24(5,6)7/h10,13,16,18,20-21H,1,11-12,14H2,2-9H3/t16-,18-,20-,21?/m1/s1
SMILES: CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@@]34C)C
InChI: InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17+,18-,19+,21-,22+/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CBr)/C)CCCC2(C)C)O
InChI: InChI=1S/C20H35BrO/c1-15(10-14-21)8-12-19(5)16(2)9-13-20(22)17(19)7-6-11-18(20,3)4/h10,16-17,22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17-,19+,20+/m1/s1
SMILES: C1[C@H]2[C@H](N2)[C@@]3([C@H](C4=C(N1O3)C=C(C=C4O)CO)COC(=O)N)O
InChI: InChI=1S/C14H17N3O6/c15-13(20)22-5-7-11-9(1-6(4-18)2-10(11)19)17-3-8-12(16-8)14(7,21)23-17/h1-2,7-8,12,16,18-19,21H,3-5H2,(H2,15,20)/t7-,8-,12-,14-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=CC=CC=C3[C@]4(C2=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC=C
InChI: InChI=1S/C47H44N4O7/c1-3-27-48-43(53)38-40-44(54)58-41(33-21-11-6-12-22-33)39(32-19-9-5-10-20-32)51(40)42(34-23-13-16-26-37(34)57-29-28-52)47(38)35-24-14-15-25-36(35)50(45(47)55)46(56)49-30(2)31-17-7-4-8-18-31/h3-26,30,38-42,52H,1,27-29H2,2H3,(H,48,53)(H,49,56)/t30-,38+,39+,40+,41-,42-,47+/m1/s1
SMILES: CC1=CC(=NO1)NC(=O)[C@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)C=C3
InChI: InChI=1S/C14H16N2O4/c1-7-6-10(16-20-7)15-13(17)11-8-2-4-9(5-3-8)12(11)14(18)19/h2,4,6,8-9,11-12H,3,5H2,1H3,(H,18,19)(H,15,16,17)/t8-,9+,11+,12+/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)N[C@H](CC(=O)O)C(=O)N)O)O)O)NS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F
InChI: InChI=1S/C18H22F3N3O9S/c19-18(20,21)8-2-1-3-9(4-8)34(32,33)24-11-6-17(31,7-12(25)14(11)28)16(30)23-10(15(22)29)5-13(26)27/h1-4,10-12,14,24-25,28,31H,5-7H2,(H2,22,29)(H,23,30)(H,26,27)/t10-,11+,12-,14-,17+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC(=C2O)C#N)O)O
InChI: InChI=1S/C11H13N3O6/c1-5(15)19-3-7-8(16)9(17)11(20-7)14-4-13-6(2-12)10(14)18/h4,7-9,11,16-18H,3H2,1H3/t7-,8-,9-,11-/m1/s1
SMILES: C1C=CC[C@H]([C@H]1C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)Cl)C(=O)O
InChI: InChI=1S/C17H15ClN2O3S/c18-11-7-5-10(6-8-11)14-9-24-17(19-14)20-15(21)12-3-1-2-4-13(12)16(22)23/h1-2,5-9,12-13H,3-4H2,(H,22,23)(H,19,20,21)/t12-,13+/m0/s1
SMILES: CCO[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)O
InChI: InChI=1S/C22H32O5/c1-4-27-22(19(25)26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)18(15)17(24)12-21(16,22)3/h11,15-18,24H,4-10,12H2,1-3H3,(H,25,26)/t15-,16-,17-,18+,20-,21-,22-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN3CCNC(C3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C16H27N5O6S/c1-8-11(7-20-4-3-18-10(6-20)5-19-28(17,26)27)14(16(24)25)21-13(8)12(9(2)22)15(21)23/h8-10,12-13,18-19,22H,3-7H2,1-2H3,(H,24,25)(H2,17,26,27)/t8-,9+,10?,12+,13+/m0/s1
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@]45CCO5)C
InChI: InChI=1S/C21H32O2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)11-12-23-21/h14,16-18H,3-13H2,1-2H3/t14-,16+,17-,18+,19-,20-,21+/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C(=O)C5=CC=CC=C5C4=O)O[C@H]3C6=CC(=CC=C6)Cl
InChI: InChI=1S/C27H18ClNO5/c1-14-9-11-17(12-10-14)29-25(32)20-21(26(29)33)27(34-22(20)15-5-4-6-16(28)13-15)23(30)18-7-2-3-8-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m0/s1
SMILES: C1COCCN1C2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@H]6C(=O)N(C(=O)[C@]6([C@H]5C7=CC(=CC=C7)O)C8=CC=CC=C8)C9=CC(=CC=C9)Cl
InChI: InChI=1S/C42H36ClN3O6/c43-27-9-5-10-30(23-27)46-39(49)35-24-34-32(37(25-6-4-11-31(47)22-25)42(35,41(46)51)26-7-2-1-3-8-26)16-17-33-36(34)40(50)45(38(33)48)29-14-12-28(13-15-29)44-18-20-52-21-19-44/h1-16,22-23,33-37,47H,17-21,24H2/t33-,34+,35-,36-,37-,42+/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=C4CNC(=O)NCC5=CC=CC=C5)CSC6=NC=NN6
InChI: InChI=1S/C36H37N5O4S/c1-24-32(22-46-36-39-23-40-41-36)44-34(45-33(24)28-13-11-26(21-42)12-14-28)29-17-15-27(16-18-29)31-10-6-5-9-30(31)20-38-35(43)37-19-25-7-3-2-4-8-25/h2-18,23-24,32-34,42H,19-22H2,1H3,(H2,37,38,43)(H,39,40,41)/t24-,32+,33+,34+/m0/s1
SMILES: [14CH3][S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1/i1+2
SMILES: CCC(=O)O[C@@]1(C[C@@H]2CCC3C([C@]2(C1)C)CC[C@]4(C3CCC4(C#C)OC(=O)CC)C)C#C
InChI: InChI=1S/C28H38O4/c1-7-23(29)31-27(9-3)17-19-11-12-20-21(25(19,5)18-27)13-15-26(6)22(20)14-16-28(26,10-4)32-24(30)8-2/h3-4,19-22H,7-8,11-18H2,1-2,5-6H3/t19-,20?,21?,22?,25-,26-,27+,28?/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2NC(=S)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C25H31N3S/c29-25(26-23-18-19-11-12-22(23)17-19)28-15-13-27(14-16-28)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,19,22-24H,11-18H2,(H,26,29)/t19-,22+,23+/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)CN)CSC4=NN=CN4C
InChI: InChI=1S/C23H28N4O3S/c1-15-20(13-31-23-26-25-14-27(23)2)29-22(19-9-3-16(11-24)4-10-19)30-21(15)18-7-5-17(12-28)6-8-18/h3-10,14-15,20-22,28H,11-13,24H2,1-2H3/t15-,20+,21+,22+/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC=C(O6)CO)Cl)C7=CC=C(C=C7)F)Cl)Cl
InChI: InChI=1S/C32H24Cl3FN2O6/c1-15-2-5-18(12-23(15)33)37-27(40)21-10-9-20-22(25(21)28(37)41)13-31(34)29(42)38(17-6-3-16(36)4-7-17)30(43)32(31,35)26(20)24-11-8-19(14-39)44-24/h2-9,11-12,21-22,25-26,39H,10,13-14H2,1H3/t21-,22+,25-,26+,31+,32-/m0/s1
SMILES: CC1=NSC2=C1N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)SCC4=CC=CC=C4
InChI: InChI=1S/C17H19N3O4S2/c1-9-12-16(26-19-9)20(15-14(23)13(22)11(7-21)24-15)17(18-12)25-8-10-5-3-2-4-6-10/h2-6,11,13-15,21-23H,7-8H2,1H3/t11-,13-,14-,15-/m1/s1
SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4)C5CCCCC5
InChI: InChI=1S/C39H59N7O6/c1-5-12-28(32(47)37(51)42-26-17-18-26)43-36(50)31-27(24-13-8-6-9-14-24)19-22-46(31)38(52)33(39(2,3)4)45-35(49)30(25-15-10-7-11-16-25)44-34(48)29-23-40-20-21-41-29/h20-21,23-28,30-31,33H,5-19,22H2,1-4H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t27-,28+,30+,31+,33-/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@@H]3[C@@H]2OC(O3)(C)C)C(=O)NC4=CC=CC(=C4)C(F)(F)F)C
InChI: InChI=1S/C19H22F3NO6/c1-17(2)26-11-12(27-17)14-16(29-18(3,4)28-14)25-13(11)15(24)23-10-7-5-6-9(8-10)19(20,21)22/h5-8,11-14,16H,1-4H3,(H,23,24)/t11-,12+,13-,14-,16+/m1/s1
SMILES: C[C@@H]1CCCN1[C@@H](C)COC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC(=CC=C5)O
InChI: InChI=1S/C28H31NO4S/c1-18-5-4-14-29(18)19(2)17-32-24-11-8-20(9-12-24)27-28(21-6-3-7-22(30)15-21)34-26-16-23(31)10-13-25(26)33-27/h3,6-13,15-16,18-19,27-28,30-31H,4-5,14,17H2,1-2H3/t18-,19+,27+,28-/m1/s1
SMILES: CCCC1[C@@]([C@@H]([C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC3C[C@@](C([C@@H](O3)C)O)(C)OC)C)OC4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O
InChI: InChI=1S/C38H67NO12/c1-14-15-26-38(10,44)31(41)21(4)29-19(2)17-37(9,51-29)33(50-35-28(40)25(39(11)12)16-20(3)46-35)22(5)30(23(6)34(43)48-26)49-27-18-36(8,45-13)32(42)24(7)47-27/h20-28,30-33,35,40-42,44H,14-18H2,1-13H3/t20-,21+,22+,23-,24+,25+,26?,27?,28-,30+,31-,32?,33-,35?,36-,37-,38-/m1/s1
SMILES: CC(=C)[C@@H]1CCC2=C[C@H]([C@@H](C3=CC(=C(C1)O3)C(=O)OC)C(=C)C)OC2=O
InChI: InChI=1S/C21H24O5/c1-11(2)13-6-7-14-9-17(26-20(14)22)19(12(3)4)18-10-15(21(23)24-5)16(8-13)25-18/h9-10,13,17,19H,1,3,6-8H2,2,4-5H3/t13-,17-,19+/m1/s1
SMILES: CC[C@@H]1[C@@H]2[C@H]([C@H](C(=O)[C@@H](C[C@@](C([C@H](C(=O)[C@H](C(=O)O1)C)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC(=O)N4C=CC=C4)C)C)NC(=O)O2
InChI: InChI=1S/C34H51N3O11/c1-10-23-28-24(35-32(42)46-28)19(4)25(38)17(2)16-34(7,48-33(43)37-13-11-12-14-37)29(20(5)26(39)21(6)30(41)45-23)47-31-27(40)22(36(8)9)15-18(3)44-31/h11-14,17-24,27-29,31,40H,10,15-16H2,1-9H3,(H,35,42)/t17-,18-,19-,20+,21-,22+,23-,24+,27-,28-,29?,31?,34-/m1/s1
SMILES: CC[C@H](C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)[C@@H]3C[C@@H]3C
InChI: InChI=1S/C21H30N2O5S/c1-4-15(2)17-5-7-18(8-6-17)29(26,27)23-11-9-22(10-12-23)20(24)14-28-21(25)19-13-16(19)3/h5-8,15-16,19H,4,9-14H2,1-3H3/t15-,16-,19+/m0/s1
SMILES: CC[C@@H](C)[C@H](C(=O)N(C)[C@H]1CC[C@@]2(C3CC[C@]45CN([C@H]([C@H]4CC[C@H]5[C@@H]3CC=C2C1)C)C)C)N
InChI: InChI=1S/C29H49N3O/c1-7-18(2)26(30)27(33)32(6)21-12-14-28(4)20(16-21)8-9-22-24(28)13-15-29-17-31(5)19(3)23(29)10-11-25(22)29/h8,18-19,21-26H,7,9-17,30H2,1-6H3/t18-,19+,21+,22-,23-,24?,25+,26-,28+,29+/m1/s1
SMILES: CC[C@@H]1[C@@H]2[C@@H]([C@H](/C(=N/OC)/[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC3C([C@H](C[C@H](O3)C)N(C)C)O)(C)OCC#CC4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2
InChI: InChI=1S/C42H58N4O10/c1-11-32-37-34(44-41(50)55-37)25(4)33(45-51-10)23(2)21-42(7,52-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)38(26(5)35(47)27(6)39(49)54-32)56-40-36(48)31(46(8)9)19-24(3)53-40/h12-13,16-17,20,22-27,31-32,34,36-38,40,48H,11,18-19,21H2,1-10H3,(H,44,50)/b45-33+/t23-,24-,25+,26+,27-,31+,32-,34-,36?,37-,38-,40?,42+/m1/s1
SMILES: C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@H]([C@@]2([C@@]1(C(C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C)O
InChI: InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21?,22+,23-,27?,30+,31+,32+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@@H]2[C@@H](O2)[C@@H]3[C@]([C@H]1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4
InChI: InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3/t12-,13-,14-,15+,16-,18+/m1/s1
SMILES: C[C@]1([C@@](O[C@H]2[C@H](O1)CC(=CC2=O)C(=O)OC)(C)OC)OC
InChI: InChI=1S/C14H20O7/c1-13(18-4)14(2,19-5)21-11-9(15)6-8(12(16)17-3)7-10(11)20-13/h6,10-11H,7H2,1-5H3/t10-,11-,13+,14+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC(=O)NC3=O)CNC(=O)C[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=O)NC5=O)CN=[N+]=[N-])C
InChI: InChI=1S/C23H28N8O10/c1-23(2)40-17-12(39-20(18(17)41-23)31-6-4-14(33)28-22(31)37)8-25-15(34)7-10-11(9-26-29-24)38-19(16(10)35)30-5-3-13(32)27-21(30)36/h3-6,10-12,16-20,35H,7-9H2,1-2H3,(H,25,34)(H,27,32,36)(H,28,33,37)/t10-,11-,12-,16-,17-,18-,19-,20-/m1/s1
SMILES: C1[C@@H](C=C[C@@H]2[C@H]1N2P(=O)(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI: InChI=1S/C18H18NO2P/c20-14-11-12-17-18(13-14)19(17)22(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,14,17-18,20H,13H2/t14-,17-,18+,19?/m1/s1
SMILES: CC(=CCN1C2=C(N=C1O[C@@H]3CCCC[C@H]3N)N(C(=O)N(C2=O)CC(=O)C4=CC=CC=C4)C)C.Cl
InChI: InChI=1S/C25H31N5O4.ClH/c1-16(2)13-14-29-21-22(27-24(29)34-20-12-8-7-11-18(20)26)28(3)25(33)30(23(21)32)15-19(31)17-9-5-4-6-10-17;/h4-6,9-10,13,18,20H,7-8,11-12,14-15,26H2,1-3H3;1H/t18-,20-;/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)C5=C(C(=C(C(=C5F)F)F)F)F)CSC6=NC=CC=N6
InChI: InChI=1S/C37H30F5N3O4S/c1-20-27(19-50-37-43-14-3-15-44-37)48-36(49-34(20)24-8-6-21(18-46)7-9-24)25-12-10-23(11-13-25)26-5-2-4-22(16-26)17-45-35(47)28-29(38)31(40)33(42)32(41)30(28)39/h2-16,20,27,34,36,46H,17-19H2,1H3,(H,45,47)/t20-,27+,34+,36+/m1/s1
SMILES: CC[C@@]1(C[C@@H](N(C[C@@H]1C)C)C)OC(=O)C2=CC=CC=C2
InChI: InChI=1S/C17H25NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h6-10,13-14H,5,11-12H2,1-4H3/t13-,14-,17-/m0/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=COC7=C(C6)C=C(C=C7)O)C8=CC=C(C=C8)Cl)NC9=CC=C(C=C9)F)(O)O
InChI: InChI=1S/C41H32BClFN3O8/c43-25-6-4-23(5-7-25)41-33(38(50)47(40(41)52)45-27-10-8-26(44)9-11-27)19-32-30(36(41)22-16-21-17-29(48)12-15-34(21)55-20-22)13-14-31-35(32)39(51)46(37(31)49)28-3-1-2-24(18-28)42(53)54/h1-13,15,17-18,20,31-33,35-36,45,48,53-54H,14,16,19H2/t31-,32+,33-,35-,36-,41+/m0/s1
SMILES: CCCCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)CO)OC)C(=O)NCCO)C(=O)COC
InChI: InChI=1S/C26H39IN2O8/c1-4-5-6-7-9-29(23(32)16-35-2)20-13-18(26(34)28-8-10-30)14-21(24(20)33)37-25-19(27)11-17(15-31)12-22(25)36-3/h11-12,14,20-21,24,30-31,33H,4-10,13,15-16H2,1-3H3,(H,28,34)/t20-,21+,24+/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O
InChI: InChI=1S/C16H18N2O4/c1-10(19)17-11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16(21)22/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14+/m1/s1
SMILES: CC(=O)O[C@H]1C[C@@H](C=C[C@@H]2[C@H]1CC[C@@H]2O)SC3=CC=CC=C3
InChI: InChI=1S/C18H22O3S/c1-12(19)21-18-11-14(22-13-5-3-2-4-6-13)7-8-15-16(18)9-10-17(15)20/h2-8,14-18,20H,9-11H2,1H3/t14-,15-,16-,17+,18+/m1/s1
SMILES: CC1=NN2[C@H]([C@@H]3C(=O)C[C@H](C=C3NC2=N1)C4=CC=C(C=C4)F)C5=CC(=CC(=C5)F)F
InChI: InChI=1S/C22H17F3N4O/c1-11-26-22-27-18-8-13(12-2-4-15(23)5-3-12)9-19(30)20(18)21(29(22)28-11)14-6-16(24)10-17(25)7-14/h2-8,10,13,20-21H,9H2,1H3,(H,26,27,28)/t13-,20-,21-/m0/s1
SMILES: C[Si](C)(C)CCOC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@@H]3[C@]2(C(=CO3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C29H32O7Si/c1-37(2,3)15-14-32-27(30)22-16-23-28(31)36-25(22)26-29(23,35-18-21-12-8-5-9-13-21)24(19-34-26)33-17-20-10-6-4-7-11-20/h4-13,16,19,23,25-26H,14-15,17-18H2,1-3H3/t23-,25-,26-,29+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@]2(C(C(F)(F)F)(F)F)O)CC[C@H]4[C@@]3(CC=CC4)C
InChI: InChI=1S/C21H29F5O/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,27)20(22,23)21(24,25)26/h3-4,13-16,27H,5-12H2,1-2H3/t13-,14?,15?,16?,17-,18-,19-/m0/s1
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@]4([C@@H]([C@H]2O1)ON([C@H]4C(=O)O3)CC5=CC=CC=C5C=CC(=O)O[C@H]6C(=O)OCC6(C)C)C(=O)N(C)[C@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCCCC
InChI: InChI=1S/C55H75N3O14/c1-9-11-18-28-54(29-19-12-10-2)70-43-40-31-55(51(65)57(8)39(30-35-20-14-13-15-21-35)48(62)56-38(33-59)25-27-42(61)69-52(3,4)5)45(49(63)67-40)58(72-46(55)44(43)71-54)32-37-23-17-16-22-36(37)24-26-41(60)68-47-50(64)66-34-53(47,6)7/h13-17,20-24,26,38-40,43-47,59H,9-12,18-19,25,27-34H2,1-8H3,(H,56,62)/t38-,39+,40+,43-,44-,45-,46+,47-,55-/m0/s1
SMILES: COCO[C@H]1CC2=CO[C@H]3[C@@H]2[C@@](C1)(C4=C(C3)C=C(C=C4)OC)C#N
InChI: InChI=1S/C19H21NO4/c1-21-11-24-15-6-13-9-23-17-7-12-5-14(22-2)3-4-16(12)19(8-15,10-20)18(13)17/h3-5,9,15,17-18H,6-8,11H2,1-2H3/t15-,17+,18+,19+/m0/s1
SMILES: C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=O)C(=C(C2=O)OC)OC
InChI: InChI=1S/C14H14O7/c1-5-8-9(12-6(20-5)4-7(15)21-12)11(17)14(19-3)13(18-2)10(8)16/h5-6,12H,4H2,1-3H3/t5-,6-,12+/m0/s1
SMILES: C1CC[C@@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)C(=O)[O-])C(=O)[O-]
InChI: InChI=1S/C15H17NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)CCCOC
InChI: InChI=1S/C22H28N2O6/c1-14-6-3-4-7-18(14)23-19(25)13-30-22(28)15-8-9-16-17(12-15)21(27)24(20(16)26)10-5-11-29-2/h8-9,12,14,18H,3-7,10-11,13H2,1-2H3,(H,23,25)/t14-,18-/m0/s1
SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
InChI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)COC(=O)CC3=NNC(=O)C4=CC=CC=C43
InChI: InChI=1S/C21H25N3O4/c25-19(24-11-5-7-14-6-1-4-10-18(14)24)13-28-20(26)12-17-15-8-2-3-9-16(15)21(27)23-22-17/h2-3,8-9,14,18H,1,4-7,10-13H2,(H,23,27)/t14-,18-/m0/s1
SMILES: C#CCN1CC/C(=C\C2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O)/C1=O
InChI: InChI=1S/C15H15N3O4S/c1-2-4-17-5-3-8(12(17)19)6-9-7-23-14-10(16)13(20)18(14)11(9)15(21)22/h1,6,10,14H,3-5,7,16H2,(H,21,22)/b8-6+/t10-,14-/m1/s1
SMILES: CC(C)N(CCC1=CC=CC=C1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)[NH3+])NC(=O)C.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C20H27N3O5.C2HF3O2/c1-12(2)23(10-9-14-7-5-4-6-8-14)19(25)18-17(22-13(3)24)15(21)11-16(28-18)20(26)27;3-2(4,5)1(6)7/h4-8,11-12,15,17-18H,9-10,21H2,1-3H3,(H,22,24)(H,26,27);(H,6,7)/t15-,17+,18+;/m0./s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=C(N(C(=C2)C)C3CC3)C
InChI: InChI=1S/C19H28N2O3/c1-12-6-4-5-7-17(12)20-18(22)11-24-19(23)16-10-13(2)21(14(16)3)15-8-9-15/h10,12,15,17H,4-9,11H2,1-3H3,(H,20,22)/t12-,17+/m0/s1
SMILES: CC(=O)OC[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC3=CCC4=C(C3)C(=O)C=CC4=O)C)C
InChI: InChI=1S/C28H36O4/c1-18-6-13-26-27(3,17-32-19(2)29)14-5-15-28(26,4)23(18)10-8-20-7-9-21-22(16-20)25(31)12-11-24(21)30/h7,11-12,23,26H,1,5-6,8-10,13-17H2,2-4H3/t23-,26-,27+,28+/m0/s1
SMILES: C1[C@@H]2[C@H]3C2(C[N+]1(C3)[O-])C4=NSN=C4OCC#CC5=CC(=CC=C5)Cl
InChI: InChI=1S/C17H14ClN3O2S/c18-12-5-1-3-11(7-12)4-2-6-23-16-15(19-24-20-16)17-10-21(22)8-13(17)14(17)9-21/h1,3,5,7,13-14H,6,8-10H2/t13-,14+,17?,21?
SMILES: CCOC(=O)[C@]1([C@@H]2CCC[C@@](C2=C(CC1=C)O[Si](C)(C)C(C)(C)C)(C)CCCOCC3=CC=CC=C3)C
InChI: InChI=1S/C32H50O4Si/c1-10-35-29(33)32(7)24(2)22-27(36-37(8,9)30(3,4)5)28-26(32)18-14-19-31(28,6)20-15-21-34-23-25-16-12-11-13-17-25/h11-13,16-17,26H,2,10,14-15,18-23H2,1,3-9H3/t26-,31+,32-/m1/s1
SMILES: CCOC(=O)[C@]1([C@@H]([C@@](CCN1C)(C)[N+](=O)[O-])CC(=O)C)C#N
InChI: InChI=1S/C14H21N3O5/c1-5-22-12(19)14(9-15)11(8-10(2)18)13(3,17(20)21)6-7-16(14)4/h11H,5-8H2,1-4H3/t11-,13+,14-/m1/s1
SMILES: CC(C)CC(C(=O)O)NC1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)CCCC4=CC=CC=C4
InChI: InChI=1S/C32H46N2O2/c1-24(2)20-31(32(35)36)33-29-21-28(30(22-29)27-14-7-4-8-15-27)23-34-18-16-26(17-19-34)13-9-12-25-10-5-3-6-11-25/h3-8,10-11,14-15,24,26,28-31,33H,9,12-13,16-23H2,1-2H3,(H,35,36)/t28-,29?,30-,31?/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@]13[C@@](O3)([C@H](C2(C)C)/C=C\C=O)C
InChI: InChI=1S/C15H22O2/c1-10-7-8-12-13(2,3)11(6-5-9-16)14(4)15(10,12)17-14/h5-6,9-12H,7-8H2,1-4H3/b6-5-/t10-,11+,12+,14+,15-/m1/s1
SMILES: CC[C@H]1[C@@H]2CC3=C([C@@]1(CCN2C)CC)C=C(C=C3)O.Cl
InChI: InChI=1S/C17H25NO.ClH/c1-4-14-16-10-12-6-7-13(19)11-15(12)17(14,5-2)8-9-18(16)3;/h6-7,11,14,16,19H,4-5,8-10H2,1-3H3;1H/t14-,16-,17+;/m0./s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OC3=CC=C(C=C3)C(=O)OC
InChI: InChI=1S/C21H27NO5/c1-13-5-4-6-18(14(13)2)22-12-16(11-19(22)23)21(25)27-17-9-7-15(8-10-17)20(24)26-3/h7-10,13-14,16,18H,4-6,11-12H2,1-3H3/t13-,14-,16-,18-/m1/s1
SMILES: CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O
InChI: InChI=1S/C21H29N9O20P4/c1-28-5-27-18-11(19(28)35)26-7-30(18)21-15(34)13(32)9(47-21)3-45-52(38,39)49-54(42,43)50-53(40,41)48-51(36,37)44-2-8-12(31)14(33)20(46-8)29-6-25-10-16(22)23-4-24-17(10)29/h4-9,12-15,20-21,31-34H,2-3H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,22,23,24)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
SMILES: CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)OCCCC(F)(F)F)N(C)S(=O)(=O)C)O)C
InChI: InChI=1S/C17H24F3NO5S/c1-16(2)15(22)14(21(3)27(4,23)24)12-10-11(6-7-13(12)26-16)25-9-5-8-17(18,19)20/h6-7,10,14-15,22H,5,8-9H2,1-4H3/t14-,15+/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OCC=C)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C41H48O7Si/c1-6-27-43-40-39(47-31(2)42)38(45-29-33-21-13-8-14-22-33)37(44-28-32-19-11-7-12-20-32)36(48-40)30-46-49(41(3,4)5,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h6-26,36-40H,1,27-30H2,2-5H3/t36-,37-,38+,39+,40+/m1/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)CNC(=O)C3=C(C4=CC=CC=C4S3)Cl
InChI: InChI=1S/C20H23ClN2O2S/c21-18-15-7-3-4-8-16(15)26-19(18)20(25)22-11-17(24)23-10-9-13-5-1-2-6-14(13)12-23/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,22,25)/t13-,14+/m1/s1
SMILES: CC(=O)[C@@H]1[C@H](C2([C@H]3N1N=CC4=CC=CC=C34)C(=O)OC5(CCCC5)OC2=O)C6=CC=C(C=C6)OC
InChI: InChI=1S/C27H26N2O6/c1-16(30)22-21(17-9-11-19(33-2)12-10-17)27(23-20-8-4-3-7-18(20)15-28-29(22)23)24(31)34-26(35-25(27)32)13-5-6-14-26/h3-4,7-12,15,21-23H,5-6,13-14H2,1-2H3/t21-,22-,23+/m1/s1
SMILES: C1CC[C@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)[O-]
InChI: InChI=1S/C20H21NO4/c22-19(17-8-4-5-9-18(17)20(23)24)21-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-3,6-7,10-13,17-18H,4-5,8-9H2,(H,21,22)(H,23,24)/p-1/t17-,18+/m0/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC=C(C7=CC=CC=C67)O)C8=CC=CC=C8)NC9=CC=C(C=C9)C
InChI: InChI=1S/C45H39N3O5/c1-3-27-15-19-30(20-16-27)47-41(50)35-22-21-34-36(39(35)43(47)52)25-37-42(51)48(46-29-17-13-26(2)14-18-29)44(53)45(37,28-9-5-4-6-10-28)40(34)33-23-24-38(49)32-12-8-7-11-31(32)33/h4-21,23-24,35-37,39-40,46,49H,3,22,25H2,1-2H3/t35-,36+,37-,39-,40-,45+/m0/s1