EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@@]1([C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)F)C(=O)N(C2=O)CC)C(=O)OCC
InChI: InChI=1S/C19H23FN2O4/c1-4-19(18(25)26-6-3)14-13(16(23)22(5-2)17(14)24)15(21-19)11-7-9-12(20)10-8-11/h7-10,13-15,21H,4-6H2,1-3H3/p+1/t13-,14-,15-,19+/m0/s1
SMILES: C[C@H](C(=O)NC1=CC(=CC=C1)F)OC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H23FN2O5/c1-12(18(25)22-14-6-4-5-13(21)11-14)28-17(24)9-10-23-19(26)15-7-2-3-8-16(15)20(23)27/h4-6,11-12,15-16H,2-3,7-10H2,1H3,(H,22,25)/t12-,15-,16+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)O)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O
InChI: InChI=1S/C30H30N4O12S/c1-15-24-23(16(2)35)27(36)32(24)25(29(39)45-13-17-3-7-19(8-4-17)33(41)42)26(15)47-21-11-22(28(37)38)31(12-21)30(40)46-14-18-5-9-20(10-6-18)34(43)44/h3-10,15-16,21-24,35H,11-14H2,1-2H3,(H,37,38)/t15-,16-,21+,22+,23-,24-/m1/s1
SMILES: CC(=O)O[C@H]1CCC([C@@H]2[C@@]1([C@@H]3C[C@@H]([C@@H]4[C@@H]5[C@@]3([C@@H](C2)OC(O5)(C)C)C(=O)C4=C)OC(=O)C)C)(C)C
InChI: InChI=1S/C27H38O7/c1-13-21-16(31-14(2)28)11-18-26(8)17(24(4,5)10-9-19(26)32-15(3)29)12-20-27(18,22(13)30)23(21)34-25(6,7)33-20/h16-21,23H,1,9-12H2,2-8H3/t16-,17+,18-,19-,20+,21+,23+,26+,27-/m0/s1
SMILES: CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]3(C4=C(C=CC(=C4)Cl)NC3=O)[NH2+][C@@H]2C(C)C
InChI: InChI=1S/C20H24ClN3O3/c1-5-10(4)24-17(25)14-15(18(24)26)20(23-16(14)9(2)3)12-8-11(21)6-7-13(12)22-19(20)27/h6-10,14-16,23H,5H2,1-4H3,(H,22,27)/p+1/t10-,14+,15+,16-,20-/m1/s1
SMILES: COCCOCO[C@H]1[C@H](N(C(=O)N([C@@H]1[C@H](CC2=CC=CC=C2)OC(=O)CCl)CC3CC3)CC4CC4)CC5=CC=CC=C5
InChI: InChI=1S/C33H43ClN2O6/c1-39-16-17-40-23-41-32-28(18-24-8-4-2-5-9-24)35(21-26-12-13-26)33(38)36(22-27-14-15-27)31(32)29(42-30(37)20-34)19-25-10-6-3-7-11-25/h2-11,26-29,31-32H,12-23H2,1H3/t28-,29+,31-,32+/m1/s1
SMILES: CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N[C@H]3C[C@@H]4CC[C@@H]3C4
InChI: InChI=1S/C19H28N2O4S2/c1-14-8-10-21(11-9-14)27(24,25)18-6-4-17(5-7-18)26(22,23)20-19-13-15-2-3-16(19)12-15/h4-7,14-16,19-20H,2-3,8-13H2,1H3/t15-,16-,19+/m1/s1
SMILES: CC1=C(C(=NS(=O)(=O)C2=CC=CC=C2)[C@H]([C@@](C1=O)(C)Cl)Cl)Cl
InChI: InChI=1S/C14H12Cl3NO3S/c1-8-10(15)11(12(16)14(2,17)13(8)19)18-22(20,21)9-6-4-3-5-7-9/h3-7,12H,1-2H3/t12-,14-/m1/s1
SMILES: CCC[C@@H]1[C@H]2[C@H](O2)[C@H]3[C@H](O1)CO[C@H](O3)C4=CC=CC=C4
InChI: InChI=1S/C16H20O4/c1-2-6-11-13-15(19-13)14-12(18-11)9-17-16(20-14)10-7-4-3-5-8-10/h3-5,7-8,11-16H,2,6,9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1
SMILES: CC1=C(C[C@@H]([C@@H](C1)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)N)C(=O)O)C
InChI: InChI=1S/C18H22N2O4S/c1-8-6-11(12(18(23)24)7-9(8)2)16(22)20-17-14(15(19)21)10-4-3-5-13(10)25-17/h11-12H,3-7H2,1-2H3,(H2,19,21)(H,20,22)(H,23,24)/t11-,12+/m1/s1
SMILES: C[C@@H]1C[C@H]1C2=CC=C(O2)/C=N\NC(=O)CC3=NC4=C(C(=C(S4)C)C)C(=O)N3
InChI: InChI=1S/C19H20N4O3S/c1-9-6-13(9)14-5-4-12(26-14)8-20-23-16(24)7-15-21-18(25)17-10(2)11(3)27-19(17)22-15/h4-5,8-9,13H,6-7H2,1-3H3,(H,23,24)(H,21,22,25)/b20-8-/t9-,13-/m1/s1
SMILES: C[C@H]1[C@@H](OC(O[C@H]1C(=O)CS(=O)(=O)C2=CC=CC=C2)(C)C)CC=C(C)C
InChI: InChI=1S/C20H28O5S/c1-14(2)11-12-18-15(3)19(25-20(4,5)24-18)17(21)13-26(22,23)16-9-7-6-8-10-16/h6-11,15,18-19H,12-13H2,1-5H3/t15-,18-,19+/m0/s1
SMILES: C/C=C\1/CN([C@H]2C[C@@H]1[C@@H](C3=C2N(C4=CC=CC=C43)C(=O)OC)C(=O)OC)CC(C(=O)C(F)(F)F)SC5=CC=CC=C5
InChI: InChI=1S/C30H29F3N2O5S/c1-4-17-15-34(16-23(27(36)30(31,32)33)41-18-10-6-5-7-11-18)22-14-20(17)25(28(37)39-2)24-19-12-8-9-13-21(19)35(26(22)24)29(38)40-3/h4-13,20,22-23,25H,14-16H2,1-3H3/b17-4-/t20-,22-,23?,25-/m0/s1
SMILES: C[C@@H](C(=O)OCC1=CC=C(C=C1)SC)N2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C19H23NO4S/c1-12(19(23)24-11-13-7-9-14(25-2)10-8-13)20-17(21)15-5-3-4-6-16(15)18(20)22/h7-10,12,15-16H,3-6,11H2,1-2H3/t12-,15+,16+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=C(C=C4)O)F)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C(=O)N
InChI: InChI=1S/C33H25ClFN3O6/c34-18-7-4-8-19(14-18)37-29(41)23-15-22-20(10-11-21-26(22)30(42)38(28(21)40)32(36)44)27(16-9-12-25(39)24(35)13-16)33(23,31(37)43)17-5-2-1-3-6-17/h1-10,12-14,21-23,26-27,39H,11,15H2,(H2,36,44)/t21-,22+,23-,26-,27-,33+/m0/s1
SMILES: C[C@@H](C1=CC2=C(C=C1)OCCO2)[NH2+][C@@H]3C[C@@H]4[C@@H]3C=CC4
InChI: InChI=1S/C17H21NO2/c1-11(18-15-9-13-3-2-4-14(13)15)12-5-6-16-17(10-12)20-8-7-19-16/h2,4-6,10-11,13-15,18H,3,7-9H2,1H3/p+1/t11-,13+,14-,15+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1[C@H]2C=C[C@H]([C@@H]3[C@H]2C(=O)N(C3=O)C)C
InChI: InChI=1S/C17H25NO2/c1-10-6-4-5-7-12(10)13-9-8-11(2)14-15(13)17(20)18(3)16(14)19/h8-15H,4-7H2,1-3H3/t10-,11-,12-,13-,14-,15+/m1/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCC(=O)O)O)OC(=O)CCCCCCC(=O)O
InChI: InChI=1S/C26H38N2O12/c29-18-14-15-28(26(37)27-18)25-24(40-22(35)13-9-5-4-7-11-20(32)33)23(36)17(39-25)16-38-21(34)12-8-3-1-2-6-10-19(30)31/h14-15,17,23-25,36H,1-13,16H2,(H,30,31)(H,32,33)(H,27,29,37)/t17-,23-,24-,25-/m1/s1
SMILES: COC1=CC=C[C@@]2(C1)[C@@H](CCN(C2=O)C3=CC=CC=C3)CC(=O)OC
InChI: InChI=1S/C20H23NO4/c1-24-17-9-6-11-20(14-17)15(13-18(22)25-2)10-12-21(19(20)23)16-7-4-3-5-8-16/h3-9,11,15H,10,12-14H2,1-2H3/t15-,20+/m0/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)OCC=C)C4=CSC(=N4)C5=CN=CC=C5
InChI: InChI=1S/C25H23N7O5S2/c1-3-9-37-24(35)20-14(15-11-38-22(28-15)13-5-4-8-27-10-13)6-7-17-19(23(34)32(17)20)30-21(33)18(31-36-2)16-12-39-25(26)29-16/h3-5,8,10-12,17,19H,1,6-7,9H2,2H3,(H2,26,29)(H,30,33)/b31-18-/t17-,19+/m1/s1
SMILES: C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C/C=C\C5=CC=CC=C5
InChI: InChI=1S/C33H44N2O2/c36-33(37)32(29-17-8-3-9-18-29)35-24-30(31(25-35)28-15-6-2-7-16-28)23-34-21-19-27(20-22-34)14-10-13-26-11-4-1-5-12-26/h1-2,4-7,10-13,15-16,27,29-32H,3,8-9,14,17-25H2,(H,36,37)/b13-10-/t30-,31+,32+/m0/s1
SMILES: CC1([C@]([C@@](C2=CC=CC=C2S1(=O)=O)(C3=CC=C(C=C3)F)O)(C4=CC=C(C=C4)F)O)C
InChI: InChI=1S/C23H20F2O4S/c1-21(2)23(27,16-9-13-18(25)14-10-16)22(26,15-7-11-17(24)12-8-15)19-5-3-4-6-20(19)30(21,28)29/h3-14,26-27H,1-2H3/t22-,23-/m0/s1
SMILES: CC1(CC(=O)[C@@H]2[C@H](N3C(=NC(=N3)SCC4=CC=CC=C4Cl)NC2=C1)C5=CC=CC=C5O)C
InChI: InChI=1S/C24H23ClN4O2S/c1-24(2)11-17-20(19(31)12-24)21(15-8-4-6-10-18(15)30)29-22(26-17)27-23(28-29)32-13-14-7-3-5-9-16(14)25/h3-11,20-21,30H,12-13H2,1-2H3,(H,26,27,28)/t20-,21-/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)NC6=C(C=C(C=C6)Cl)Cl)C7=CC=C(C=C7)OC)C(=O)NC4=O
InChI: InChI=1S/C35H31Cl2N3O6/c1-16-12-18(13-17(2)30(16)41)29-22-9-10-23-28(32(43)38-31(23)42)24(22)15-25-33(44)40(39-27-11-6-20(36)14-26(27)37)34(45)35(25,29)19-4-7-21(46-3)8-5-19/h4-9,11-14,23-25,28-29,39,41H,10,15H2,1-3H3,(H,38,42,43)/t23-,24+,25-,28-,29-,35+/m0/s1
SMILES: C[C@]1([C@@H]2C(=O)OC(=O)[C@@]2(N[C@@H]1C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C20H16N2O7/c1-19(17(24)25)14-16(23)29-18(26)20(14,12-5-3-2-4-6-12)21-15(19)11-7-9-13(10-8-11)22(27)28/h2-10,14-15,21H,1H3,(H,24,25)/t14-,15+,19+,20+/m0/s1
SMILES: C1[C@H]([C@@H](C(=CC1=O)O)N2C=NC=N2)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C15H13N3O4/c19-10-4-11(9-1-2-13-14(3-9)22-8-21-13)15(12(20)5-10)18-7-16-6-17-18/h1-3,5-7,11,15,20H,4,8H2/t11-,15-/m0/s1
SMILES: CCCC1=NC2=CC=CC=C2C(=C1)COC3=C(C=C(C=C3)[C@@]4(C[C@@H]4C(=O)NO)C(=O)N)F
InChI: InChI=1S/C24H24FN3O4/c1-2-5-16-10-14(17-6-3-4-7-20(17)27-16)13-32-21-9-8-15(11-19(21)25)24(23(26)30)12-18(24)22(29)28-31/h3-4,6-11,18,31H,2,5,12-13H2,1H3,(H2,26,30)(H,28,29)/t18-,24-/m1/s1
SMILES: CCOC(=O)NC(=O)COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChI: InChI=1S/C16H22N2O7/c1-2-24-16(23)17-12(19)9-25-13(20)7-8-18-14(21)10-5-3-4-6-11(10)15(18)22/h10-11H,2-9H2,1H3,(H,17,19,23)/t10-,11-/m0/s1
SMILES: CC(=O)N(CC1=CC=CC=C1)C2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C37H63N5O5Si3/c1-26(43)41(22-27-20-18-17-19-21-27)32-29-33(39-24-38-32)42(25-40-29)34-31(47-50(15,16)37(8,9)10)30(46-49(13,14)36(5,6)7)28(45-34)23-44-48(11,12)35(2,3)4/h17-21,24-25,28,30-31,34H,22-23H2,1-16H3/t28-,30-,31-,34-/m1/s1
SMILES: CC(=O)NCCNC(=O)[C@H]([C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)OCC3=CC=CC=C3)O
InChI: InChI=1S/C21H27N3O6S/c1-12(25)22-9-10-23-17(27)15(26)14-18(28)24-16(21(2,3)31-19(14)24)20(29)30-11-13-7-5-4-6-8-13/h4-8,14-16,19,26H,9-11H2,1-3H3,(H,22,25)(H,23,27)/t14-,15+,16+,19-/m1/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)N3C(=NN=N3)OC4=CC5=C(C=C4)OCO5)NC(=O)NCC6=CC=CC=C6
InChI: InChI=1S/C22H22N6O6/c29-21(23-9-13-4-2-1-3-5-13)24-15-10-30-20-16(11-31-19(15)20)28-22(25-26-27-28)34-14-6-7-17-18(8-14)33-12-32-17/h1-8,15-16,19-20H,9-12H2,(H2,23,24,29)/t15-,16-,19+,20+/m0/s1
SMILES: C=C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO
InChI: InChI=1S/C12H15N5O3/c1-5-6(2-18)9(19)10(20)8(5)17-4-16-7-11(13)14-3-15-12(7)17/h3-4,6,8-10,18-20H,1-2H2,(H2,13,14,15)/t6-,8+,9+,10-/m0/s1
SMILES: COCO[C@H]1CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@@H]([C@H]3CCC(=O)OC)C(=O)OC
InChI: InChI=1S/C22H36O6/c1-25-13-28-15-5-7-16-14(12-15)4-6-18-17(16)8-9-20(22(24)27-3)19(18)10-11-21(23)26-2/h14-20H,4-13H2,1-3H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1
SMILES: C1[C@H]2[C@@H]3[C@H](N2C(=O)OCC4=CC=CC=C4)[C@H]([C@@H]3O1)Br
InChI: InChI=1S/C14H14BrNO3/c15-11-12-10-9(7-18-13(10)11)16(12)14(17)19-6-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10+,11+,12-,13+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(F)(F)F
InChI: InChI=1S/C12H15F3O8/c1-5(16)20-9-8(4-19-12(13,14)15)23-11(22-7(3)18)10(9)21-6(2)17/h8-11H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1
SMILES: COCCOCO[C@H]1[C@@H]2C[C@H](ON2C[C@H]1OC(=O)C3=CC=CC=C3)CCO
InChI: InChI=1S/C19H27NO7/c1-23-9-10-24-13-25-18-16-11-15(7-8-21)27-20(16)12-17(18)26-19(22)14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16+,17-,18+/m1/s1
SMILES: CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16?,17+,18?,19?,20-,21+/m0/s1
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4NC)O)C.C(=C\C(=O)O)\C(=O)O
InChI: InChI=1S/C20H33NO2.C4H4O4/c1-19-8-6-13(22)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23)18(20)21-3;5-3(6)1-2-4(7)8/h12,14-18,21,23H,4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,14+,15-,16-,17-,18-,19-,20-;/m0./s1
SMILES: C1CN(CCN1C[C@H]2C[C@H]3C[C@H]2C=C3)CC4=CC=C(C=C4)Cl
InChI: InChI=1S/C19H25ClN2/c20-19-5-2-15(3-6-19)13-21-7-9-22(10-8-21)14-18-12-16-1-4-17(18)11-16/h1-6,16-18H,7-14H2/t16-,17-,18-/m1/s1
SMILES: CC(=O)CCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
InChI: InChI=1S/C11H19NO7/c1-5(14)2-3-7(15)12-8-10(17)9(16)6(4-13)19-11(8)18/h6,8-11,13,16-18H,2-4H2,1H3,(H,12,15)/t6-,8-,9-,10-,11?/m1/s1
SMILES: [2H]C#CC1=C(N=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[2H])C(=O)N
InChI: InChI=1S/C29H55N3O5Si3/c1-17-20-22(25(30)33)31-19-32(20)26-24(37-40(15,16)29(8,9)10)23(36-39(13,14)28(5,6)7)21(35-26)18-34-38(11,12)27(2,3)4/h1,19,21,23-24,26H,18H2,2-16H3,(H2,30,33)/t21-,23-,24-,26-/m1/s1/i1D,19D
SMILES: COC1=C(C=C2[C@@H]3C[C@@H]([C@H](CN3CCC2=C1)N4CC(CC4=O)CF)N)OC
InChI: InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12?,15-,16-,17-/m0/s1
SMILES: CCNC(=O)NCC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3O[C@H]([C@H]([C@H](O3)C4=CC=C(C=C4)CO)C)CSC5=CC=CC=C5OC
InChI: InChI=1S/C36H40N2O5S/c1-4-37-36(40)38-21-29-9-5-6-10-30(29)26-17-19-28(20-18-26)35-42-32(23-44-33-12-8-7-11-31(33)41-3)24(2)34(43-35)27-15-13-25(22-39)14-16-27/h5-20,24,32,34-35,39H,4,21-23H2,1-3H3,(H2,37,38,40)/t24-,32+,34+,35+/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@@H]2[C@H]3CC=C[C@H]3C4=C(N2)C=CC(=C4)Br
InChI: InChI=1S/C20H18BrNO2/c1-24-20(23)13-7-5-12(6-8-13)19-16-4-2-3-15(16)17-11-14(21)9-10-18(17)22-19/h2-3,5-11,15-16,19,22H,4H2,1H3/t15-,16+,19-/m1/s1
SMILES: CO[C@H]1C[C@@H]2CC(=C)C[C@]([C@@H]1CCC3OCCO3)(C2=O)C(=O)OC
InChI: InChI=1S/C18H26O6/c1-11-8-12-9-14(21-2)13(4-5-15-23-6-7-24-15)18(10-11,16(12)19)17(20)22-3/h12-15H,1,4-10H2,2-3H3/t12-,13+,14-,18-/m0/s1
SMILES: CC1=C(C=C(C=C1)[C@@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)F
InChI: InChI=1S/C17H22FNO2/c1-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19(12)2)16(13)17(20)21-3/h4-5,8,12-13,15-16H,6-7,9H2,1-3H3/t12-,13-,15+,16-/m0/s1
SMILES: CCO/N=C\1/C=C[C@@]2([C@@H]3[C@@H](CCC2=C1)[C@@H]4CC[C@@]([C@]4(CC3=O)C)(/C(=N\OCC)/CO)O)C
InChI: InChI=1S/C25H36N2O5/c1-5-31-26-17-9-11-23(3)16(13-17)7-8-18-19-10-12-25(30,21(15-28)27-32-6-2)24(19,4)14-20(29)22(18)23/h9,11,13,18-19,22,28,30H,5-8,10,12,14-15H2,1-4H3/b26-17-,27-21-/t18-,19-,22+,23-,24-,25-/m0/s1
SMILES: C1=CC=C(C=C1)CCO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI: InChI=1S/C18H21N5O5/c19-16-13-17(21-10-23(16)27-7-6-11-4-2-1-3-5-11)22(9-20-13)18-15(26)14(25)12(8-24)28-18/h1-5,9-10,12,14-15,18-19,24-26H,6-8H2/p+1/t12-,14-,15-,18-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](CC(=O)N1C(=O)OC(C)(C)C)C2=CC(=CC=C2)OC
InChI: InChI=1S/C19H25NO6/c1-6-25-17(22)16-14(12-8-7-9-13(10-12)24-5)11-15(21)20(16)18(23)26-19(2,3)4/h7-10,14,16H,6,11H2,1-5H3/t14-,16+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)CNS(=O)(=O)N)C(=O)[O-])[C@@H](C)O
InChI: InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
SMILES: CN(C)C(=O)C=CC1=CC=C(C=C1)C(=O)O[C@@H]2CC(=C[C@@H]3[C@H]2OC4(O3)CC5=CC=CC=C5C4)C(=O)N(C)[C@H](CC6=CC=CC=C6)C(=O)NCCO
InChI: InChI=1S/C40H43N3O8/c1-42(2)35(45)18-15-26-13-16-28(17-14-26)39(48)49-33-22-31(23-34-36(33)51-40(50-34)24-29-11-7-8-12-30(29)25-40)38(47)43(3)32(37(46)41-19-20-44)21-27-9-5-4-6-10-27/h4-18,23,32-34,36,44H,19-22,24-25H2,1-3H3,(H,41,46)/t32-,33-,34-,36+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC3(C4=CC=CC=C4OC5=CC=CC=C53)C6=CC=CC=C6)OP(=O)(O)F
InChI: InChI=1S/C29H26FN2O8P/c1-18-16-32(28(34)31-27(18)33)26-15-24(40-41(30,35)36)25(39-26)17-37-29(19-9-3-2-4-10-19)20-11-5-7-13-22(20)38-23-14-8-6-12-21(23)29/h2-14,16,24-26H,15,17H2,1H3,(H,35,36)(H,31,33,34)/t24-,25+,26+/m0/s1
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)O)CCC(=O)N3CC[C@@]4(CCCC[C@@H]4C3)O
InChI: InChI=1S/C22H27NO5/c1-14-17-6-5-16(24)12-19(17)28-21(26)18(14)7-8-20(25)23-11-10-22(27)9-3-2-4-15(22)13-23/h5-6,12,15,24,27H,2-4,7-11,13H2,1H3/t15-,22-/m1/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)C#N
InChI: InChI=1S/C25H19N3O3/c26-15-17-11-13-19(14-12-17)22-21-23(31-28(22)20-9-5-2-6-10-20)25(30)27(24(21)29)16-18-7-3-1-4-8-18/h1-14,21-23H,16H2/t21-,22+,23-/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)[C@@H]2CC(=O)[C@H]3[C@@H](N4C(=NC=N4)NC3=C2)C5=CC=CS5
InChI: InChI=1S/C22H22N4OS/c1-13(2)14-5-7-15(8-6-14)16-10-17-20(18(27)11-16)21(19-4-3-9-28-19)26-22(25-17)23-12-24-26/h3-10,12-13,16,20-21H,11H2,1-2H3,(H,23,24,25)/t16-,20-,21-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)CN2C(=C(C(=N2)C)[N+](=O)[O-])C
InChI: InChI=1S/C15H24N4O3/c1-9-6-5-7-13(10(9)2)16-14(20)8-18-12(4)15(19(21)22)11(3)17-18/h9-10,13H,5-8H2,1-4H3,(H,16,20)/t9-,10+,13+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)CCCCCNC(=O)C)CN5CCC(CC5)(C6=CC=C(C=C6)Cl)O
InChI: InChI=1S/C45H54ClN3O6/c1-31-41(29-49-24-21-45(53,22-25-49)39-17-19-40(46)20-18-39)54-44(55-43(31)35-15-13-33(30-50)14-16-35)38-11-7-10-37(27-38)36-9-6-8-34(26-36)28-48-42(52)12-4-3-5-23-47-32(2)51/h6-11,13-20,26-27,31,41,43-44,50,53H,3-5,12,21-25,28-30H2,1-2H3,(H,47,51)(H,48,52)/t31-,41+,43+,44+/m0/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C(=O)N(C4=O)NC(=O)CC5=CC=CC=C5
InChI: InChI=1S/C19H18N2O3/c22-14(10-11-4-2-1-3-5-11)20-21-17(23)15-12-6-7-13(16(15)18(21)24)19(12)8-9-19/h1-7,12-13,15-16H,8-10H2,(H,20,22)/t12-,13+,15+,16-
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C(=CC(=C5)Br)OC)O)C(=O)N(C4=O)N(C)C6=C(C=CC(=N6)C(F)(F)F)Cl)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C35H29BrClF3N4O6/c1-34-22(31(47)43(33(34)49)17-7-5-4-6-8-17)15-20-18(27(34)21-13-16(36)14-24(50-3)28(21)45)9-10-19-26(20)32(48)44(30(19)46)42(2)29-23(37)11-12-25(41-29)35(38,39)40/h4-9,11-14,19-20,22,26-27,45H,10,15H2,1-3H3/t19-,20+,22-,26-,27+,34+/m0/s1
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H]1CC2=CC(=C(C=C2)OCOC)C3=C4C(=CC=C3)[C@]([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\C)O)(C(=O)N4)O)O[Si](CC)(CC)CC
InChI: InChI=1S/C41H58N6O11Si/c1-8-18-43-38(52)33-35(49)41(55)27-15-13-14-25(32(27)47-40(41)54)26-19-24(16-17-30(26)57-22-56-7)20-28(36(50)44-29(21-31(42)48)37(51)46-33)45-39(53)34(23(6)9-2)58-59(10-3,11-4)12-5/h8,13-19,23,28-29,33-35,49,55H,9-12,20-22H2,1-7H3,(H2,42,48)(H,43,52)(H,44,50)(H,45,53)(H,46,51)(H,47,54)/b18-8-/t23-,28-,29-,33-,34-,35+,41-/m0/s1
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI: InChI=1S/C24H35NO18/c26-5-10-13(28)16(31)18(33)22(40-10)38-7-12-15(30)21(43-23-19(34)17(32)14(29)11(6-27)41-23)20(35)24(42-12)39-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24-/m1/s1
SMILES: C[C@H]1COCC2(C(O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)F
InChI: InChI=1S/C25H37FN2O6S/c1-13(7-17-11-35-16(4)27-17)18-8-20-25(26,34-20)12-33-10-14(2)22(31)15(3)23(32)24(5,6)19(29)9-21(30)28-18/h7,11,14-15,18-20,22,29,31H,8-10,12H2,1-6H3,(H,28,30)/b13-7+/t14-,15+,18-,19-,20?,22-,25?/m0/s1
SMILES: CCP(=O)(CCC/C=C\C[C@@H]1[C@H]([C@@H](CC1=O)O[Si](C)(C)C(C)(C)C)CC[C@H](CCCC2=CC(=CC(=C2)F)F)O[Si](C)(C)C(C)(C)C)OC
InChI: InChI=1S/C38H67F2O5PSi2/c1-13-46(42,43-8)24-17-15-14-16-21-33-34(36(28-35(33)41)45-48(11,12)38(5,6)7)23-22-32(44-47(9,10)37(2,3)4)20-18-19-29-25-30(39)27-31(40)26-29/h14,16,25-27,32-34,36H,13,15,17-24,28H2,1-12H3/b16-14-/t32-,33+,34+,36+,46?/m0/s1
SMILES: C[C@H]1[C@H]2CC[C@@H]3[C@]2(CO[C@@]14[C@@H](CC(O4)(C)C)OC(=O)C)C(=O)C[C@H]5[C@H]3CC[C@@H]6[C@@]5(C[C@H](C(=O)C6)N=[N+]=[N-])C
InChI: InChI=1S/C29H41N3O6/c1-15-19-8-9-20-18-7-6-17-10-23(34)22(31-32-30)12-27(17,5)21(18)11-24(35)28(19,20)14-36-29(15)25(37-16(2)33)13-26(3,4)38-29/h15,17-22,25H,6-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22+,25+,27-,28+,29-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=C(C=C4)OCC5=CC=CC=C5)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC=C7
InChI: InChI=1S/C34H27BrCl2N2O6/c35-18-38-31(43)33(36)16-25-22(13-14-24-27(25)30(42)39(29(24)41)20-9-5-2-6-10-20)28(34(33,37)32(38)44)23-12-11-21(15-26(23)40)45-17-19-7-3-1-4-8-19/h1-13,15,24-25,27-28,40H,14,16-18H2/t24-,25+,27-,28+,33+,34-/m0/s1
SMILES: C[C@@H]1[C@H](OC(=S)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)C
InChI: InChI=1S/C18H24N2O2S/c1-12-8-10-14(11-9-12)16-13(2)20(18(23)22-16)17(21)19-15-6-4-3-5-7-15/h8-11,13,15-16H,3-7H2,1-2H3,(H,19,21)/t13-,16+/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=CN=CC=C5)CN6CCC7=CC(=C(C=C7C6)OC)OC
InChI: InChI=1S/C43H45N3O6/c1-28-40(26-46-19-17-35-21-38(49-2)39(50-3)22-37(35)25-46)51-43(52-41(28)32-11-9-29(27-47)10-12-32)33-15-13-31(14-16-33)34-7-4-6-30(20-34)23-45-42(48)36-8-5-18-44-24-36/h4-16,18,20-22,24,28,40-41,43,47H,17,19,23,25-27H2,1-3H3,(H,45,48)/t28-,40+,41+,43+/m0/s1
SMILES: C[C@@H]1[C@H](N(C(O1)(C)C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2[C@H](OC(N2C(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)(C)C)C)C(=O)N[C@@H](C(C)C)C(=O)N4[C@@H]([C@H](OC4(C)C)C)C(=O)OC
InChI: InChI=1S/C45H70N6O12/c1-23(2)30(46-37(53)34-27(8)62-44(12,13)50(34)40(56)32(25(5)6)48-42(58)60-22-29-20-18-17-19-21-29)38(54)49-33(26(7)61-43(49,10)11)36(52)47-31(24(3)4)39(55)51-35(41(57)59-16)28(9)63-45(51,14)15/h17-21,23-28,30-35H,22H2,1-16H3,(H,46,53)(H,47,52)(H,48,58)/t26-,27-,28-,30+,31+,32+,33+,34+,35+/m1/s1
SMILES: CC(=C)[C@@H]1CCC2(C1C3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)COC(=O)C
InChI: InChI=1S/C41H58O5/c1-26(2)30-17-22-41(25-45-27(3)42)24-23-39(7)31(36(30)41)14-15-33-38(6)20-19-34(37(4,5)32(38)18-21-40(33,39)8)46-35(44)16-11-28-9-12-29(43)13-10-28/h9-13,16,30-34,36,43H,1,14-15,17-25H2,2-8H3/b16-11+/t30-,31?,32?,33+,34-,36?,38-,39+,40+,41?/m0/s1
SMILES: CC1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@@H](C2=O)C4(C(=O)C5=CC=CC=C5C4=O)O[C@@H]3C6=CC=C(C=C6)C
InChI: InChI=1S/C29H23NO5/c1-16-7-11-18(12-8-16)15-30-27(33)22-23(28(30)34)29(35-24(22)19-13-9-17(2)10-14-19)25(31)20-5-3-4-6-21(20)26(29)32/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m1/s1
SMILES: C1[C@H]2C[C@H]([C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)CC(=O)O)O.Cl
InChI: InChI=1S/C18H29N7O7.ClH/c19-18(20)21-3-1-2-9-16(31)22-7-13(27)23-11(6-14(28)29)17(32)25-10-4-8(5-12(10)26)15(30)24-9;/h8-12,26H,1-7H2,(H,22,31)(H,23,27)(H,24,30)(H,25,32)(H,28,29)(H4,19,20,21);1H/t8-,9-,10+,11-,12+;/m0./s1
SMILES: C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C)CCO
InChI: InChI=1S/C20H36O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h15,17-18,21H,2,6-14H2,1,3-5H3/t15-,17+,18+,20-/m0/s1
SMILES: CC(=O)OC[C@H]([C@@H]([C@H]1[C@@H]([C@H](C[C@](O1)(CC(=O)C2=CC=CC=C2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H34O14/c1-15(29)37-14-23(39-17(3)31)25(41-19(5)33)26-24(40-18(4)32)22(38-16(2)30)13-28(42-26,27(35)36-6)12-21(34)20-10-8-7-9-11-20/h7-11,22-26H,12-14H2,1-6H3/t22-,23+,24+,25-,26+,28+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)N/N=C(/C)\C2=CC(=C(C=C2)OC)C[NH+]3CCOCC3
InChI: InChI=1S/C22H34N4O2S/c1-16-6-4-5-7-20(16)23-22(29)25-24-17(2)18-8-9-21(27-3)19(14-18)15-26-10-12-28-13-11-26/h8-9,14,16,20H,4-7,10-13,15H2,1-3H3,(H2,23,25,29)/p+1/b24-17-/t16-,20+/m1/s1
SMILES: COC1=CC=CC(=C1)N2C(=O)[C@H]3[C@H]4CCCN4[C@@]5([C@@H]3C2=O)C6=CC=CC=C6NC5=O
InChI: InChI=1S/C23H21N3O4/c1-30-14-7-4-6-13(12-14)26-20(27)18-17-10-5-11-25(17)23(19(18)21(26)28)15-8-2-3-9-16(15)24-22(23)29/h2-4,6-9,12,17-19H,5,10-11H2,1H3,(H,24,29)/t17-,18+,19+,23-/m1/s1
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)O[C@]16CCC(CO6)C
InChI: InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3/t16?,17-,19-,20-,21+,22-,23-,24-,26-,27-,28+,29+/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H](C(O4)CN)O)O)N)O)O)N.[O-]S(=O)(=O)[O-]
InChI: InChI=1S/C23H45N5O14.H2O4S/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22;1-5(2,3)4/h5-23,29-36H,1-4,24-28H2;(H2,1,2,3,4)/p-2/t5-,6+,7?,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1
SMILES: CCOC(C#C[C@@]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)OCC=C)OS(=O)(=O)C(F)(F)F)OCC
InChI: InChI=1S/C19H24F3NO8S2/c1-6-11-30-14(24)13-17(4,5)32-16-18(15(25)23(13)16,31-33(26,27)19(20,21)22)10-9-12(28-7-2)29-8-3/h6,12-13,16H,1,7-8,11H2,2-5H3/t13-,16+,18+/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)[C@@H]5CCCN5C(=O)C(F)(F)F)CN(C)CC=C
InChI: InChI=1S/C37H42F3N3O5/c1-4-19-42(3)22-32-24(2)33(27-13-11-25(23-44)12-14-27)48-35(47-32)28-17-15-26(16-18-28)30-9-6-5-8-29(30)21-41-34(45)31-10-7-20-43(31)36(46)37(38,39)40/h4-6,8-9,11-18,24,31-33,35,44H,1,7,10,19-23H2,2-3H3,(H,41,45)/t24-,31-,32+,33+,35+/m0/s1
SMILES: C[C@]12C=C[C@]3(O1)[C@@H]([C@H]2C(=O)NC4=CC=CC=C4)C(=O)N([C@H]3C(=O)NC(C)(C)C)CCC5=CC=C(C=C5)OC
InChI: InChI=1S/C30H35N3O5/c1-28(2,3)32-26(35)24-30-17-16-29(4,38-30)22(25(34)31-20-9-7-6-8-10-20)23(30)27(36)33(24)18-15-19-11-13-21(37-5)14-12-19/h6-14,16-17,22-24H,15,18H2,1-5H3,(H,31,34)(H,32,35)/t22-,23-,24-,29+,30-/m0/s1
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-/m1/s1
SMILES: C[C@]1(C(=O)N(C(=O)N1)CC(=O)N2CCC[C@@H]3[C@@H]2CCCC3)C4=CC5=C(C=C4)OCCO5
InChI: InChI=1S/C23H29N3O5/c1-23(16-8-9-18-19(13-16)31-12-11-30-18)21(28)26(22(29)24-23)14-20(27)25-10-4-6-15-5-2-3-7-17(15)25/h8-9,13,15,17H,2-7,10-12,14H2,1H3,(H,24,29)/t15-,17+,23-/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)NC(=O)CCC(=O)O)CSC4=NN=CN4C
InChI: InChI=1S/C26H30N4O6S/c1-16-21(14-37-26-29-27-15-30(26)2)35-25(36-24(16)18-5-3-17(13-31)4-6-18)19-7-9-20(10-8-19)28-22(32)11-12-23(33)34/h3-10,15-16,21,24-25,31H,11-14H2,1-2H3,(H,28,32)(H,33,34)/t16-,21+,24+,25+/m1/s1