EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C(C=C1)N2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4)[C@@]56[C@@]2(C7=CC=CC=C7C8=CC=CC=C85)[N-][N+](=N6)C9=CC=CC=C9
InChI: InChI=1S/C36H25N5O2/c42-33-31-32(34(43)39(33)24-14-4-1-5-15-24)40(25-16-6-2-7-17-25)36-30-23-13-11-21-28(30)27-20-10-12-22-29(27)35(31,36)37-41(38-36)26-18-8-3-9-19-26/h1-23,31-32H/t31-,32+,35+,36-/m0/s1
SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2Br)O)O)C3=CC(=C(C=C3)O)O)O
InChI: InChI=1S/C15H13BrO6/c16-13-11(20)5-9(18)7-4-12(21)14(22-15(7)13)6-1-2-8(17)10(19)3-6/h1-3,5,12,14,17-21H,4H2/t12-,14-/m1/s1
SMILES: CNC(=O)[C@@H]1C[C@@H]([C@H](CN1)OCC2=CC3=C(C=C2)OCCN3CCCOC)C4=CC=C(C=C4)OC
InChI: InChI=1S/C27H37N3O5/c1-28-27(31)23-16-22(20-6-8-21(33-3)9-7-20)26(17-29-23)35-18-19-5-10-25-24(15-19)30(12-14-34-25)11-4-13-32-2/h5-10,15,22-23,26,29H,4,11-14,16-18H2,1-3H3,(H,28,31)/t22-,23+,26+/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)O[C@@H]([C@@]2(C#N)OS(=O)(=O)C)COCC=C)C
InChI: InChI=1S/C13H19NO7S/c1-5-6-17-7-9-13(8-14,21-22(4,15)16)10-11(18-9)20-12(2,3)19-10/h5,9-11H,1,6-7H2,2-4H3/t9-,10+,11-,13-/m1/s1
SMILES: CS(=O)(=O)NC1=CC=CC=C1C(=O)OCC(=O)N2CCC[C@@H]3[C@H]2CCCC3
InChI: InChI=1S/C19H26N2O5S/c1-27(24,25)20-16-10-4-3-9-15(16)19(23)26-13-18(22)21-12-6-8-14-7-2-5-11-17(14)21/h3-4,9-10,14,17,20H,2,5-8,11-13H2,1H3/t14-,17-/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C(=N[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCC=C)C
InChI: InChI=1S/C18H27NO4/c1-5-10-20-15-12(3)14-7-6-11(2)13-8-9-17(4)21-16(19-15)18(13,14)23-22-17/h5,11-14,16H,1,6-10H2,2-4H3/t11-,12-,13+,14+,16-,17-,18-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C=C3)C4CC(=O)C5=C(O4)C=C(C=C5OC)OC)OC)O)O)O)O)O)O
InChI: InChI=1S/C30H38O15/c1-12-23(32)25(34)27(36)29(42-12)41-11-21-24(33)26(35)28(37)30(45-21)43-13-5-6-15(17(7-13)39-3)18-10-16(31)22-19(40-4)8-14(38-2)9-20(22)44-18/h5-9,12,18,21,23-30,32-37H,10-11H2,1-4H3/t12-,18?,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
SMILES: CC(=O)NC1=C(C=C(C=C1)S(=O)(=O)N2CCC[C@@H]3[C@H]2CCCC3)OC
InChI: InChI=1S/C18H26N2O4S/c1-13(21)19-16-10-9-15(12-18(16)24-2)25(22,23)20-11-5-7-14-6-3-4-8-17(14)20/h9-10,12,14,17H,3-8,11H2,1-2H3,(H,19,21)/t14-,17-/m1/s1
SMILES: COC1=CC2=C(C=C1)O[C@H]([C@@H](C2=O)OC(=O)NCCOC3=CC=CC=C3)C4=CC(=C(C=C4)OC)Br
InChI: InChI=1S/C26H24BrNO7/c1-31-18-9-11-21-19(15-18)23(29)25(24(34-21)16-8-10-22(32-2)20(27)14-16)35-26(30)28-12-13-33-17-6-4-3-5-7-17/h3-11,14-15,24-25H,12-13H2,1-2H3,(H,28,30)/t24-,25+/m0/s1
SMILES: CC(C)C[C@H]1[C@H]2O[C@@H](CN1CC3=CC=CC=C3)[C@H](O2)C(=O)OC
InChI: InChI=1S/C18H25NO4/c1-12(2)9-14-18-22-15(16(23-18)17(20)21-3)11-19(14)10-13-7-5-4-6-8-13/h4-8,12,14-16,18H,9-11H2,1-3H3/t14-,15-,16-,18-/m0/s1
SMILES: CCOC(=O)[C@@H]\1[C@@H](NC(=O)N/C1=C/NCCC2=CC(=C(C=C2)OC)OC)C3=C(C=CC(=C3)C)C
InChI: InChI=1S/C26H33N3O5/c1-6-34-25(30)23-20(15-27-12-11-18-9-10-21(32-4)22(14-18)33-5)28-26(31)29-24(23)19-13-16(2)7-8-17(19)3/h7-10,13-15,23-24,27H,6,11-12H2,1-5H3,(H2,28,29,31)/b20-15+/t23-,24-/m0/s1
SMILES: CC1(CN2C(=O)[C@@H]([C@]2(SC1)C3=CC=C(C=C3)[N+](=O)[O-])C=C)C
InChI: InChI=1S/C16H18N2O3S/c1-4-13-14(19)17-9-15(2,3)10-22-16(13,17)11-5-7-12(8-6-11)18(20)21/h4-8,13H,1,9-10H2,2-3H3/t13-,16+/m0/s1
SMILES: CC(=O)[C@@H]1CNC2=C([C@]1(C3=CC=CC=C3)O)C=C(C=C2)Cl
InChI: InChI=1S/C17H16ClNO2/c1-11(20)15-10-19-16-8-7-13(18)9-14(16)17(15,21)12-5-3-2-4-6-12/h2-9,15,19,21H,10H2,1H3/t15-,17-/m0/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=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)N(C)C8=C(C=CC(=N8)C(F)(F)F)Cl
InChI: InChI=1S/C41H33Cl2F4N5O5/c1-19-16-21(17-20(2)34(19)53)33-26-12-13-27-32(38(56)52(36(27)54)50(3)35-30(43)14-15-31(48-35)41(45,46)47)28(26)18-29-37(55)51(49-25-10-8-24(44)9-11-25)39(57)40(29,33)22-4-6-23(42)7-5-22/h4-12,14-17,27-29,32-33,49,53H,13,18H2,1-3H3/t27-,28+,29-,32-,33-,40+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=S)NNC(=S)NC2=CC=CC(=C2C)C
InChI: InChI=1S/C18H28N4S2/c1-11-7-5-9-15(13(11)3)19-17(23)21-22-18(24)20-16-10-6-8-12(2)14(16)4/h5,7,9,12,14,16H,6,8,10H2,1-4H3,(H2,19,21,23)(H2,20,22,24)/t12-,14+,16-/m1/s1
SMILES: C1[C@H]([C@@H]([C@H](N1)/C=C\C2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C26H27NO2/c1-4-10-21(11-5-1)16-17-24-26(29-20-23-14-8-3-9-15-23)25(18-27-24)28-19-22-12-6-2-7-13-22/h1-17,24-27H,18-20H2/b17-16-/t24-,25-,26-/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H](C[C@@]([C@H]([C@@H]1OCC2=CC=CC=C2)OC(=O)C)(COCC3=CC=CC=C3)O)N=[N+]=[N-]
InChI: InChI=1S/C25H29N3O7/c1-17(29)34-22-21(27-28-26)13-25(31,16-32-14-19-9-5-3-6-10-19)24(35-18(2)30)23(22)33-15-20-11-7-4-8-12-20/h3-12,21-24,31H,13-16H2,1-2H3/t21-,22+,23-,24+,25+/m1/s1
SMILES: CC[C@@H]1C2(C([C@H](C(=O)[C@@H](C[C@]3([C@@H](C[C@H]([C@H](C(=O)O1)C)OC/C(=N\OCC4=CC(=CC=C4)C5=CSC=C5)/CO3)OC6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)C)C)C)N=C(O2)N)C
InChI: InChI=1S/C43H62N4O10S/c1-10-34-43(7)38(45-41(44)57-43)27(5)36(48)24(2)19-42(6)35(56-40-37(49)32(47(8)9)16-25(3)54-40)18-33(26(4)39(50)55-34)51-21-31(22-52-42)46-53-20-28-12-11-13-29(17-28)30-14-15-58-23-30/h11-15,17,23-27,32-35,37-38,40,49H,10,16,18-22H2,1-9H3,(H2,44,45)/b46-31+/t24-,25-,26-,27+,32+,33-,34-,35-,37-,38?,40?,42+,43?/m1/s1
SMILES: CCN1C(=NN=C1SCC(=O)N[C@@H]2CCCC[C@H]2C)CNC(=O)COC3=CC=C(C=C3)C(C)C
InChI: InChI=1S/C25H37N5O3S/c1-5-30-22(14-26-23(31)15-33-20-12-10-19(11-13-20)17(2)3)28-29-25(30)34-16-24(32)27-21-9-7-6-8-18(21)4/h10-13,17-18,21H,5-9,14-16H2,1-4H3,(H,26,31)(H,27,32)/t18-,21-/m1/s1
SMILES: CC1=C([C@@H]2[P@@]([C@H]1C(S2)(C#N)SC)C3=CC=CC=C3)C.C[C@@H](C1=[C-]C=CC2=CC=CC=C21)N(C)C.[O-]Cl(=O)(=O)=O.[Pd+2]
InChI: InChI=1S/C15H16NPS2.C14H16N.ClHO4.Pd/c1-10-11(2)14-17(12-7-5-4-6-8-12)13(10)15(9-16,18-3)19-14;1-11(15(2)3)13-10-6-8-12-7-4-5-9-14(12)13;2-1(3,4)5;/h4-8,13-14H,1-3H3;4-9,11H,1-3H3;(H,2,3,4,5);/q;-1;;+2/p-1/t13-,14-,15?,17-;11-;;/m10../s1
SMILES: CCCCCC(/C=C/[C@@H]1[C@H](C[C@H]([C@@H]1C/C=C\CC(=O)OC)O)O)O
InChI: InChI=1S/C19H32O5/c1-3-4-5-8-14(20)11-12-16-15(17(21)13-18(16)22)9-6-7-10-19(23)24-2/h6-7,11-12,14-18,20-22H,3-5,8-10,13H2,1-2H3/b7-6-,12-11+/t14?,15-,16+,17-,18+/m1/s1
SMILES: CC1=C(C[C@@H]([C@@H](C1)C(=O)NC2=CC(=CC=C2)[N+](=O)[O-])C(=O)[O-])C
InChI: InChI=1S/C16H18N2O5/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,13-14H,6-7H2,1-2H3,(H,17,19)(H,20,21)/p-1/t13-,14+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)OCC2=CC=CC=C2)OCC=C)OCC3=CC=CC=C3
InChI: InChI=1S/C23H28O5/c1-3-14-25-21-20(26-15-18-10-6-4-7-11-18)17(2)28-23(24)22(21)27-16-19-12-8-5-9-13-19/h3-13,17,20-24H,1,14-16H2,2H3/t17-,20-,21+,22+,23?/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)C[C@@H]3C(=C)[C@H]([C@H]([C@H](O3)CO[Si](C)(C)C(C)(C)C)OCOC)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C30H58O9Si2/c1-19-20(16-21-25-26(27(32-11)36-21)38-30(8,9)37-25)35-22(17-34-40(12,13)28(2,3)4)24(33-18-31-10)23(19)39-41(14,15)29(5,6)7/h20-27H,1,16-18H2,2-15H3/t20-,21-,22-,23-,24+,25-,26-,27-/m1/s1
SMILES: CCOC1=C(C=C(C=C1)Br)S(=O)(=O)N[C@H]2CCC[C@@H]([C@@H]2C)C
InChI: InChI=1S/C16H24BrNO3S/c1-4-21-15-9-8-13(17)10-16(15)22(19,20)18-14-7-5-6-11(2)12(14)3/h8-12,14,18H,4-7H2,1-3H3/t11-,12-,14-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=S)NNC(=S)NC2=CC(=CC(=C2)C)C
InChI: InChI=1S/C18H28N4S2/c1-11-8-12(2)10-15(9-11)19-17(23)21-22-18(24)20-16-7-5-6-13(3)14(16)4/h8-10,13-14,16H,5-7H2,1-4H3,(H2,19,21,23)(H2,20,22,24)/t13-,14-,16-/m0/s1
SMILES: CC1(O[C@H]2[C@H](O[C@@H]([C@H]2O1)OCC3=CC=C(C=C3)OC)[C@@H]4CO4)C
InChI: InChI=1S/C17H22O6/c1-17(2)22-14-13(12-9-19-12)21-16(15(14)23-17)20-8-10-4-6-11(18-3)7-5-10/h4-7,12-16H,8-9H2,1-3H3/t12-,13+,14-,15-,16-/m0/s1
SMILES: CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)C(=O)NCC4=CC=CC=C4)NC5CC5C6=CC=CC=C6
InChI: InChI=1S/C29H33N7O3S/c1-2-13-40-29-32-26(31-21-14-19(21)18-11-7-4-8-12-18)23-27(33-29)36(35-34-23)22-15-20(24(37)25(22)38)28(39)30-16-17-9-5-3-6-10-17/h3-12,19-22,24-25,37-38H,2,13-16H2,1H3,(H,30,39)(H,31,32,33)/t19?,20-,21?,22+,24+,25-/m0/s1
SMILES: CC1=C(OC2=C1C=C(C=C2)F)C(=O)N3CCC[C@H]4[C@@H]3CCCC4
InChI: InChI=1S/C19H22FNO2/c1-12-15-11-14(20)8-9-17(15)23-18(12)19(22)21-10-4-6-13-5-2-3-7-16(13)21/h8-9,11,13,16H,2-7,10H2,1H3/t13-,16-/m0/s1
SMILES: CC(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)C=C1
InChI: InChI=1S/C47H43NO13/c1-26(49)55-33-21-19-30-25-32-31-20-22-34(41-47(31,23-24-48(32)2)35(30)36(33)57-41)56-46-40(60-44(52)29-17-11-6-12-18-29)38(59-43(51)28-15-9-5-10-16-28)37(39(61-46)45(53)54-3)58-42(50)27-13-7-4-8-14-27/h4-22,31-32,34,37-41,46H,23-25H2,1-3H3/t31-,32+,34-,37-,38-,39-,40+,41-,46+,47-/m0/s1
SMILES: C/C(=N/O)/C=C/C[C@]1([C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]3COC(O3)(C)C)O
InChI: InChI=1S/C17H27NO7/c1-10(18-20)7-6-8-17(19)12(11-9-21-15(2,3)23-11)22-14-13(17)24-16(4,5)25-14/h6-7,11-14,19-20H,8-9H2,1-5H3/b7-6+,18-10-/t11-,12-,13+,14-,17-/m1/s1
SMILES: CCC(=O)C(=O)N(CC1=CC=C(C=C1)F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C28H32FIN2O8/c1-3-22(35)28(38)32(14-16-4-6-19(29)7-5-16)21-12-18(27(37)31-8-9-33)13-23(25(21)36)40-26-20(30)10-17(15-34)11-24(26)39-2/h4-7,10-11,13,21,23,25,33-34,36H,3,8-9,12,14-15H2,1-2H3,(H,31,37)/t21-,23+,25+/m1/s1
SMILES: CC1=C([C@]2([C@H](C2(C3=CC=CC=C3)C4=CC=CC=C4)C(=C1)O)C)O
InChI: InChI=1S/C21H20O2/c1-14-13-17(22)18-20(2,19(14)23)21(18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,18,22-23H,1-2H3/t18-,20-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=O)C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])O
InChI: InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14?/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=C(C=C5)O)Cl)C(=O)N(C4=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C29H21ClN2O7/c1-13-10-23(34)26-21(27(13)35)12-20-17(24(26)18-7-6-16(33)11-22(18)30)8-9-19-25(20)29(37)31(28(19)36)14-2-4-15(5-3-14)32(38)39/h2-8,10-11,19-20,24-25,33H,9,12H2,1H3/t19-,20+,24+,25-/m0/s1
SMILES: CCOCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C
InChI: InChI=1S/C20H38NO4/c1-7-23-12-13-25-18(22)15-21(5,6)10-11-24-17-14-16-8-9-20(17,4)19(16,2)3/h16-17H,7-15H2,1-6H3/q+1/t16-,17-,20+/m1/s1
SMILES: CCO[C@@H]1CN([C@H]([C@@H]1OCC)CCOC(=O)C2=CC=CC=C2)C
InChI: InChI=1S/C18H27NO4/c1-4-21-16-13-19(3)15(17(16)22-5-2)11-12-23-18(20)14-9-7-6-8-10-14/h6-10,15-17H,4-5,11-13H2,1-3H3/t15-,16+,17-/m0/s1
SMILES: C[C@]1(C[C@H]([C@@H]([C@H](O1)C2=CC=C(C=C2)Cl)[N+](=O)[O-])C3=CC=CC=C3)O
InChI: InChI=1S/C18H18ClNO4/c1-18(21)11-15(12-5-3-2-4-6-12)16(20(22)23)17(24-18)13-7-9-14(19)10-8-13/h2-10,15-17,21H,11H2,1H3/t15-,16-,17+,18-/m0/s1
SMILES: [3H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)NC(C)(C)C)C)C(=C1C(=O)OC)[3H]
InChI: InChI=1S/C25H35NO3/c1-24(2,3)26-22(27)21-11-10-20-19-9-6-15-14-16(23(28)29-5)7-8-17(15)18(19)12-13-25(20,21)4/h7-8,14,18-21H,6,9-13H2,1-5H3,(H,26,27)/t18-,19-,20+,21-,25+/m1/s1/i7T,14T
SMILES: C1[C@H]([C@H]([C@@H](C[C@]1(CP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)C(=O)O)OCCO)O)O
InChI: InChI=1S/C19H30N3O13P/c20-12-1-2-22(18(30)21-12)16-15(27)14(26)11(35-16)7-34-36(31,32)8-19(17(28)29)5-9(24)13(25)10(6-19)33-4-3-23/h1-2,9-11,13-16,23-27H,3-8H2,(H,28,29)(H,31,32)(H2,20,21,30)/t9-,10-,11-,13-,14-,15-,16-,19-/m1/s1
SMILES: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Cl)NC(=O)[C@H]3CC=CC[C@H]3C(=O)O
InChI: InChI=1S/C21H20ClNO5S/c1-2-28-21(27)17-16(12-7-9-13(22)10-8-12)11-29-19(17)23-18(24)14-5-3-4-6-15(14)20(25)26/h3-4,7-11,14-15H,2,5-6H2,1H3,(H,23,24)(H,25,26)/t14-,15+/m0/s1
SMILES: C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/CC[C@H](CC2=NC(=C(O2)Br)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F)/C
InChI: InChI=1S/C28H37BrFN3O5/c1-17(2)25-19(4)12-13-22(34)31-14-6-9-18(3)8-5-10-20(30)16-23-32-24(26(29)37-23)27(35)33-15-7-11-21(33)28(36)38-25/h6,8-9,12-13,17,19-21,25H,5,7,10-11,14-16H2,1-4H3,(H,31,34)/b9-6+,13-12+,18-8+/t19-,20-,21-,25-/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO
InChI: InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C3(CC3)N)OCC4=CC=CC=C4)C
InChI: InChI=1S/C17H23NO4/c1-16(2)21-13-12(19-10-11-6-4-3-5-7-11)14(17(18)8-9-17)20-15(13)22-16/h3-7,12-15H,8-10,18H2,1-2H3/t12-,13-,14+,15-/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2[C@H]3CSCC=C3C(=C(C2(C#N)C#N)N)C#N)OCC4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C26H20Cl2N4O2S/c1-33-23-9-16(3-5-22(23)34-11-15-2-4-20(27)21(28)8-15)24-19-12-35-7-6-17(19)18(10-29)25(32)26(24,13-30)14-31/h2-6,8-9,19,24H,7,11-12,32H2,1H3/t19-,24-/m0/s1
SMILES: C1CCC(CC1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC4=NC=CC(=N4)C5=CC=CS5
InChI: InChI=1S/C21H26N4O4S/c26-21(23-13-5-2-1-3-6-13)29-16-12-28-18-15(11-27-19(16)18)25-20-22-9-8-14(24-20)17-7-4-10-30-17/h4,7-10,13,15-16,18-19H,1-3,5-6,11-12H2,(H,23,26)(H,22,24,25)/t15-,16+,18+,19+/m0/s1
SMILES: C[C@@]12CC[C@@H](O[C@H]1CC=C3[C@H]2CC[C@H](C3(C)C)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C)C(C)(C)O
InChI: InChI=1S/C33H47NO2/c1-9-30(2,3)29-23(22-12-10-11-13-26(22)34-29)20-21-14-15-25-24(31(21,4)5)16-17-28-33(25,8)19-18-27(36-28)32(6,7)35/h9-13,16,21,25,27-28,34-35H,1,14-15,17-20H2,2-8H3/t21-,25+,27+,28-,33-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C[NH2+][C@@H](C)C2=CC=CC=C2Cl
InChI: InChI=1S/C17H25ClN2O/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: C[NH+]1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4
InChI: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/p+1/t11?,12-,13-,14+,15-,16+/m0/s1
SMILES: CC1=C([C@@]2([C@H]3[C@@H]([C@]1(C2(C)C)C)N(C(=O)S3)C(=O)[C@H](C)CC=C)C)C
InChI: InChI=1S/C20H29NO2S/c1-9-10-11(2)16(22)21-14-15(24-17(21)23)20(8)13(4)12(3)19(14,7)18(20,5)6/h9,11,14-15H,1,10H2,2-8H3/t11-,14+,15-,19+,20-/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=NC(=NC(=N3)NC4=CC=C(C=C4)F)N
InChI: InChI=1S/C19H22FN7O2/c1-11-4-2-3-9-19(11)15(28)27(18(29)26-19)10-14-23-16(21)25-17(24-14)22-13-7-5-12(20)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,26,29)(H3,21,22,23,24,25)/t11-,19-/m0/s1
SMILES: C[C@]1([C@H]([C@@H](C2=C(O1)C=CC(=C2)N)N(CC3=NN(N=N3)C)C4=CC=C(C=C4)C(F)(F)F)O)C(OC)OC
InChI: InChI=1S/C23H27F3N6O4/c1-22(21(34-3)35-4)20(33)19(16-11-14(27)7-10-17(16)36-22)32(12-18-28-30-31(2)29-18)15-8-5-13(6-9-15)23(24,25)26/h5-11,19-21,33H,12,27H2,1-4H3/t19-,20+,22+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)CSCC2=C(C=C(C=C2)Cl)Cl)C(=O)NCC#N
InChI: InChI=1S/C17H20Cl2N2OS/c18-14-6-5-13(16(19)9-14)11-23-10-12-3-1-2-4-15(12)17(22)21-8-7-20/h5-6,9,12,15H,1-4,8,10-11H2,(H,21,22)/t12-,15+/m0/s1
SMILES: COC1=C(C=C(C=C1)CCNC(=O)[C@@H]2C[C@@H]2C3=CC=CC=C3)OC
InChI: InChI=1S/C20H23NO3/c1-23-18-9-8-14(12-19(18)24-2)10-11-21-20(22)17-13-16(17)15-6-4-3-5-7-15/h3-9,12,16-17H,10-11,13H2,1-2H3,(H,21,22)/t16-,17-/m1/s1
SMILES: C[C@@]1([C@@H](O1)C2=CC=C(C=C2)[N+](=O)[O-])/C=C(\C#N)/C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H13ClN2O3/c1-18(10-14(11-20)12-2-6-15(19)7-3-12)17(24-18)13-4-8-16(9-5-13)21(22)23/h2-10,17H,1H3/b14-10+/t17-,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)NS(=O)(=O)C4=CC=CC=C4)CN(C)[C@H](C)[C@H](C5=CC=CC=C5)O
InChI: InChI=1S/C35H40N2O6S/c1-24-32(22-37(3)25(2)33(39)27-10-6-4-7-11-27)42-35(43-34(24)28-16-14-26(23-38)15-17-28)29-18-20-30(21-19-29)36-44(40,41)31-12-8-5-9-13-31/h4-21,24-25,32-36,38-39H,22-23H2,1-3H3/t24-,25-,32+,33-,34+,35+/m1/s1
SMILES: C[C@]1([C@H]2C[C@@H]([C@H]1C(=O)NCC3=CC=CC=C3)C=C2)C(=O)[O-]
InChI: InChI=1S/C17H19NO3/c1-17(16(20)21)13-8-7-12(9-13)14(17)15(19)18-10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3,(H,18,19)(H,20,21)/p-1/t12-,13+,14-,17+/m0/s1
SMILES: CCCCN(C[C@@H]1C[C@@H]1C(=O)OCC)C(=O)C2=CC3=CC=CC=C3OC2
InChI: InChI=1S/C21H27NO4/c1-3-5-10-22(13-16-12-18(16)21(24)25-4-2)20(23)17-11-15-8-6-7-9-19(15)26-14-17/h6-9,11,16,18H,3-5,10,12-14H2,1-2H3/t16-,18-/m0/s1
SMILES: C[C@@H](CC=C)C(=O)N1[C@@H]2[C@@H](C3(C4=CC=CC=C4C2(C5=CC=CC=C53)C)C)OC1=O
InChI: InChI=1S/C25H25NO3/c1-5-10-15(2)22(27)26-20-21(29-23(26)28)25(4)18-13-8-6-11-16(18)24(20,3)17-12-7-9-14-19(17)25/h5-9,11-15,20-21H,1,10H2,2-4H3/t15-,20+,21-,24?,25?/m0/s1
SMILES: CC(C)(C)OC(=O)N[C@@H]1[C@H]([C@@H]([C@]([C@@H]1O)(COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C32H39NO7/c1-31(2,3)40-30(35)33-26-27(38-20-24-15-9-5-10-16-24)29(39-21-25-17-11-6-12-18-25)32(36,28(26)34)22-37-19-23-13-7-4-8-14-23/h4-18,26-29,34,36H,19-22H2,1-3H3,(H,33,35)/t26-,27-,28-,29+,32-/m1/s1
SMILES: C[C@H](CC[C@H](C(C)C)OC(=O)C1=CC=CC=C1)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@@H]5[C@@]4(CCC(=O)C5)C)O)C
InChI: InChI=1S/C34H50O4/c1-21(2)30(38-32(37)23-9-7-6-8-10-23)14-11-22(3)26-12-13-27-31-28(16-18-34(26,27)5)33(4)17-15-25(35)19-24(33)20-29(31)36/h6-10,21-22,24,26-31,36H,11-20H2,1-5H3/t22-,24-,26-,27+,28+,29-,30-,31+,33+,34-/m1/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)N6C=NC=N6)O
InChI: InChI=1S/C32H31N5O6/c1-40-25-12-8-23(9-13-25)32(22-6-4-3-5-7-22,24-10-14-26(41-2)15-11-24)42-19-28-27(38)18-30(43-28)36-17-16-29(35-31(36)39)37-21-33-20-34-37/h3-17,20-21,27-28,30,38H,18-19H2,1-2H3/t27-,28+,30+/m0/s1
SMILES: COC1=CC2=C(C=C1)N[C@H]([C@@H]3[C@@H]2C=CC3)C4=CC=C(C=C4)C#N
InChI: InChI=1S/C20H18N2O/c1-23-15-9-10-19-18(11-15)16-3-2-4-17(16)20(22-19)14-7-5-13(12-21)6-8-14/h2-3,5-11,16-17,20,22H,4H2,1H3/t16-,17-,20-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@](C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)OC)O)O
InChI: InChI=1S/C27H28O12/c1-9-19(29)23(33)24(37-4)26(38-9)39-15-8-27(2,35)25(34)13-7-12-18(22(32)17(13)15)21(31)16-11(20(12)30)5-10(36-3)6-14(16)28/h5-7,9,15,19,23-24,26,28-29,32-33,35H,8H2,1-4H3/t9-,15-,19-,23+,24+,26-,27-/m0/s1
SMILES: CC1(O[C@H]([C@H](O1)C(CO)O)[C@H](CC#N)NC(=O)OC(C)(C)C)C
InChI: InChI=1S/C15H26N2O6/c1-14(2,3)23-13(20)17-9(6-7-16)11-12(10(19)8-18)22-15(4,5)21-11/h9-12,18-19H,6,8H2,1-5H3,(H,17,20)/t9-,10?,11-,12+/m0/s1
SMILES: CCOC(=O)N1CCC(CC1)NC(=O)[C@@H]2CCCCNC(=O)OCCC[C@@H]([C@H](C(=O)N2)CC(C)C)C(=O)NO
InChI: InChI=1S/C26H45N5O8/c1-4-38-26(36)31-13-10-18(11-14-31)28-24(34)21-9-5-6-12-27-25(35)39-15-7-8-19(23(33)30-37)20(16-17(2)3)22(32)29-21/h17-21,37H,4-16H2,1-3H3,(H,27,35)(H,28,34)(H,29,32)(H,30,33)/t19-,20+,21-/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C(=CC=C8)OC)O)C(=O)N(C7=O)CCCCCC(=O)O)C
InChI: InChI=1S/C41H41ClN4O8S/c1-20-25-17-21(42)12-15-30(25)55-36(20)28-19-31(44(3)43-28)46-38(51)27-18-26-22(34(41(27,2)40(46)53)24-9-8-10-29(54-4)35(24)49)13-14-23-33(26)39(52)45(37(23)50)16-7-5-6-11-32(47)48/h8-10,12-13,15,17,19,23,26-27,33-34,49H,5-7,11,14,16,18H2,1-4H3,(H,47,48)/t23-,26+,27-,33-,34+,41+/m0/s1
SMILES: C1=CC(=CC=C1CC[C@@H](CC(=O)CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2/t20-,21+,22+,23-,24+,25+/m0/s1
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)[C@@H]([C@@H]1[C@@H]2[C@H]([C@@H](O1)OC)OC(O2)(C)C)NCC3=CC=CC=C3
InChI: InChI=1S/C30H47N3O8/c1-17(2)14-20(26(34)33-21(15-18(3)4)28(36)37-7)32-27(35)22(31-16-19-12-10-9-11-13-19)23-24-25(29(38-8)39-23)41-30(5,6)40-24/h9-13,17-18,20-25,29,31H,14-16H2,1-8H3,(H,32,35)(H,33,34)/t20-,21-,22+,23+,24+,25+,29+/m0/s1
SMILES: CCCCNC1=C2C(=NC(=N1)I)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C14H20IN5O4/c1-2-3-4-16-11-8-12(19-14(15)18-11)20(6-17-8)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,2-5H2,1H3,(H,16,18,19)/t7-,9-,10-,13-/m1/s1
SMILES: CC[NH+](C[C@H]1[C@H]2C[C@@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C)C[C@@](C)(C4=CC=CC=C4)O
InChI: InChI=1S/C26H37NO3/c1-5-27(17-26(4,29)19-11-7-6-8-12-19)16-21-20-14-22-18(2)10-9-13-25(22,3)15-23(20)30-24(21)28/h6-8,11-12,20-23,29H,2,5,9-10,13-17H2,1,3-4H3/p+1/t20-,21+,22-,23-,25-,26+/m1/s1
SMILES: CC(=O)O[C@@]1(C[C@@]23CC[C@@H]4[C@](CCC[C@]4([C@@H]2CC[C@@H]1C3)C)(C)C=O)C(=O)OC
InChI: InChI=1S/C23H34O5/c1-15(25)28-23(19(26)27-4)13-22-11-8-17-20(2,14-24)9-5-10-21(17,3)18(22)7-6-16(23)12-22/h14,16-18H,5-13H2,1-4H3/t16-,17-,18+,20+,21-,22+,23-/m1/s1
SMILES: CC1=NC(=C(O1)C(F)(F)F)C2=NN=C(N2C)SCCCN3C[C@@H]4C[C@@]4(C3)C5=CC=C(C=C5)Br
InChI: InChI=1S/C22H23BrF3N5OS/c1-13-27-17(18(32-13)22(24,25)26)19-28-29-20(30(19)2)33-9-3-8-31-11-15-10-21(15,12-31)14-4-6-16(23)7-5-14/h4-7,15H,3,8-12H2,1-2H3/t15-,21+/m0/s1
SMILES: CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCSC(=N)N)C.Br
InChI: InChI=1S/C30H46N2O3S.BrH/c1-20(33)35-27-14-13-26-28-21(10-8-6-4-3-5-7-9-17-36-29(31)32)18-22-19-23(34)11-12-24(22)25(28)15-16-30(26,27)2;/h11-12,19,21,25-28,34H,3-10,13-18H2,1-2H3,(H3,31,32);1H/t21-,25?,26?,27+,28?,30+;/m1./s1
SMILES: CC(C)CCC[C@@](C(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3[C@H](CN5[C@@]2(CCC5)C=C1OC)O)OCO4)O
InChI: InChI=1S/C28H37NO9/c1-16(2)7-5-9-28(33,25(31)35-4)26(32)38-24-22(34-3)13-27-8-6-10-29(27)14-19(30)17-11-20-21(37-15-36-20)12-18(17)23(24)27/h11-13,16,19,23-24,30,33H,5-10,14-15H2,1-4H3/t19-,23+,24+,27-,28+/m0/s1
SMILES: CCOC(=O)C1=C(SC=C1C2=CC=CC=C2Cl)NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O
InChI: InChI=1S/C21H22ClNO5S/c1-2-28-21(27)17-15(12-7-5-6-10-16(12)22)11-29-19(17)23-18(24)13-8-3-4-9-14(13)20(25)26/h5-7,10-11,13-14H,2-4,8-9H2,1H3,(H,23,24)(H,25,26)/t13-,14+/m1/s1
SMILES: CC[NH+](CC)CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)N[C@@H]3CCCC[C@@H]3C
InChI: InChI=1S/C23H34N4O2S/c1-4-26(5-2)14-15-27-22(29)18-11-7-9-13-20(18)25-23(27)30-16-21(28)24-19-12-8-6-10-17(19)3/h7,9,11,13,17,19H,4-6,8,10,12,14-16H2,1-3H3,(H,24,28)/p+1/t17-,19+/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)[N+](=O)[O-])O
InChI: InChI=1S/C30H23BrN2O8/c1-2-41-24-11-14(3-10-22(24)34)25-17-8-9-18-26(19(17)12-20-27(25)23(35)13-21(31)28(20)36)30(38)32(29(18)37)15-4-6-16(7-5-15)33(39)40/h3-8,10-11,13,18-19,25-26,34H,2,9,12H2,1H3/t18-,19+,25-,26-/m0/s1
SMILES: CC(=O)OCN(C(=O)CCC/C=C\C[C@@H]1[C@@H](C[C@@H]([C@H]1/C=C/[C@@H](CCC2=CC=C(S2)Br)O)O)O)S(=O)(=O)C
InChI: InChI=1S/C25H36BrNO8S2/c1-17(28)35-16-27(37(2,33)34)25(32)8-6-4-3-5-7-20-21(23(31)15-22(20)30)13-10-18(29)9-11-19-12-14-24(26)36-19/h3,5,10,12-14,18,20-23,29-31H,4,6-9,11,15-16H2,1-2H3/b5-3-,13-10+/t18-,20+,21+,22-,23+/m1/s1
SMILES: CC(C)([C@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CS)NC(=O)[C@H]2[C@@H](CCN2)C3=CC=C(C=C3)O)S
InChI: InChI=1S/C28H36N4O6S2/c1-28(2,40)23(27(37)38)32-24(34)20(14-16-6-4-3-5-7-16)30-25(35)21(15-39)31-26(36)22-19(12-13-29-22)17-8-10-18(33)11-9-17/h3-11,19-23,29,33,39-40H,12-15H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)(H,37,38)/t19-,20-,21+,22+,23-/m0/s1
SMILES: CC(C)[C@H](CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OCC4=CC=NC=C4
InChI: InChI=1S/C36H46N4O7S/c1-24(2)28(20-25-12-8-6-9-13-25)38-31(41)22-30-32(47-30)29(21-26-14-10-7-11-15-26)39-34(42)33(36(3,4)48(5,44)45)40-35(43)46-23-27-16-18-37-19-17-27/h6-19,24,28-30,32-33H,20-23H2,1-5H3,(H,38,41)(H,39,42)(H,40,43)/t28-,29-,30-,32+,33+/m0/s1
SMILES: CC[C@@H](C)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)NC(=O)C
InChI: InChI=1S/C12H23NO6/c1-4-6(2)18-12-9(13-7(3)15)11(17)10(16)8(5-14)19-12/h6,8-12,14,16-17H,4-5H2,1-3H3,(H,13,15)/t6-,8+,9-,10-,11+,12+/m1/s1
SMILES: C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI: InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24-,25-,27-/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C4=C(C=CC(=C4)C(=O)N5CCOCC5)N[C@@H]3C6=CC=CC=C6
InChI: InChI=1S/C25H28N2O2/c28-25(27-10-12-29-13-11-27)19-8-9-21-20(15-19)22-17-6-7-18(14-17)23(22)24(26-21)16-4-2-1-3-5-16/h1-5,8-9,15,17-18,22-24,26H,6-7,10-14H2/t17-,18+,22-,23-,24+/m0/s1
SMILES: CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\O[C@H](C5=CC(=C(C=C5)OC(=O)C)OC(=O)C)C(=O)O)/C6=CSC(=N6)N)SC3)C(=O)O)C(=O)O
InChI: InChI=1S/C32H27N9O13S3/c1-11-6-19(41-32(34-11)37-24(38-41)30(50)51)55-8-15-9-56-27-21(26(45)40(27)22(15)28(46)47)36-25(44)20(16-10-57-31(33)35-16)39-54-23(29(48)49)14-4-5-17(52-12(2)42)18(7-14)53-13(3)43/h4-7,10,21,23,27H,8-9H2,1-3H3,(H2,33,35)(H,36,44)(H,46,47)(H,48,49)(H,50,51)/b39-20-/t21-,23-,27-/m1/s1
SMILES: CC(C(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C3[C@H]4[C@@H]3CS(=O)(=O)C4)F)(F)F
InChI: InChI=1S/C18H19F3N2O5S/c1-18(20,21)16(24)22-5-10-6-23(17(25)28-10)9-2-3-11(14(19)4-9)15-12-7-29(26,27)8-13(12)15/h2-4,10,12-13,15H,5-8H2,1H3,(H,22,24)/t10-,12-,13+,15?/m0/s1