EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CC[C@@]23[C@@H]([C@H]([C@@](O2)([C@@]([C@H](O3)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)C)O)OC(=O)C
InChI: InChI=1S/C27H32O14/c1-13(18(38-15(3)28)14(2)12-17-8-6-5-7-9-17)10-11-25-19(30)20(39-16(4)29)27(41-25,24(35)36)26(37,23(33)34)21(40-25)22(31)32/h5-9,14,18-21,30,37H,1,10-12H2,2-4H3,(H,31,32)(H,33,34)(H,35,36)/t14-,18-,19-,20-,21-,25+,26-,27+/m1/s1
SMILES: C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C3=C(N=CN=C32)NC4=CC=CC=C4)I)O)O
InChI: InChI=1S/C17H17IN4O3/c1-9-13(23)14(24)17(25-9)22-7-11(18)12-15(19-8-20-16(12)22)21-10-5-3-2-4-6-10/h2-9,13-14,17,23-24H,1H3,(H,19,20,21)/t9-,13-,14-,17-/m1/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)CSC3=NN=C(N3N)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C19H24ClN5OS/c20-15-8-3-6-14(11-15)18-22-23-19(25(18)21)27-12-17(26)24-10-4-7-13-5-1-2-9-16(13)24/h3,6,8,11,13,16H,1-2,4-5,7,9-10,12,21H2/t13-,16-/m1/s1
SMILES: C[C@@]1([C@H](N1C2=CC=CC=C2)C3=CC=CC=N3)C4=NC(CO4)(C)C
InChI: InChI=1S/C19H21N3O/c1-18(2)13-23-17(21-18)19(3)16(15-11-7-8-12-20-15)22(19)14-9-5-4-6-10-14/h4-12,16H,13H2,1-3H3/t16-,19-,22?/m1/s1
SMILES: CCOC(=O)[C@@]1(C[C@@H]([C@@](CC1=O)(C)C=C)C(=C)C)CC(=O)OC
InChI: InChI=1S/C18H26O5/c1-7-17(5)10-14(19)18(11-15(20)22-6,16(21)23-8-2)9-13(17)12(3)4/h7,13H,1,3,8-11H2,2,4-6H3/t13-,17+,18+/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC=O)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)CO
InChI: InChI=1S/C22H20N2O5S/c25-11-16-12-30-21-17(23-13-26)20(27)24(21)18(16)22(28)29-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,17,19,21,25H,11-12H2,(H,23,26)/t17-,21-/m1/s1
SMILES: C[N+]1=CC=CC(=C1)[C@H]2CCCC[N@+]2(C)CC#CCC3(C4=CC=CC=C4C5=CC=CC=C53)O
InChI: InChI=1S/C29H32N2O/c1-30-19-11-12-23(22-30)28-17-7-9-20-31(28,2)21-10-8-18-29(32)26-15-5-3-13-24(26)25-14-4-6-16-27(25)29/h3-6,11-16,19,22,28,32H,7,9,17-18,20-21H2,1-2H3/q+2/t28-,31-/m1/s1
SMILES: [13CH3]OC1=C(C=C(C=C1)CCO[C@@H]2CCCC[C@H]2N3CC[C@H](C3)O)O[13CH3].Cl
InChI: InChI=1S/C20H31NO4.ClH/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1H/t16-,17-,18-;/m1./s1/i1+1,2+1;
SMILES: CC(C)C1=CC=C(C=C1)[C@H]2[C@@H]3C(=O)C[C@H](C=C3NC4=NC=NN24)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H23FN4O/c1-14(2)15-3-5-17(6-4-15)23-22-20(28-24-26-13-27-29(23)24)11-18(12-21(22)30)16-7-9-19(25)10-8-16/h3-11,13-14,18,22-23H,12H2,1-2H3,(H,26,27,28)/t18-,22-,23-/m0/s1
SMILES: CC(=C1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C=C)C)C
InChI: InChI=1S/C27H44/c1-9-19-12-16-26(7)21(19)10-11-23-25(6)15-13-20(18(2)3)24(4,5)22(25)14-17-27(23,26)8/h9,19,21-23H,1,10-17H2,2-8H3/t19-,21+,22-,23+,25-,26+,27+/m0/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]4CC=C6[C@@]5(CCC=C6)C)C)C)NC1
InChI: InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/t17-,18+,20+,21-,22+,23-,24-,25-,26-,27-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CCSC[C@H]1NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C19H31NO3SSi/c1-19(2,3)25(4,5)23-17-11-12-24-14-16(17)20-18(21)22-13-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3,(H,20,21)/t16-,17+/m1/s1
SMILES: CS(=O)(=O)O.C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O
InChI: InChI=1S/C33H36N4O3.CH4O3S/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26;1-5(2,3)4/h1-18,29-32,38-39H,19-22,34-35H2;1H3,(H,2,3,4)/t29-,30-,31+,32+;/m1./s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=O)NC3=CC=CC(=C3)C(F)(F)F)N4C(=NN=N4)SC5=CC=CC=C5
InChI: InChI=1S/C21H18F3N5O4S/c22-21(23,24)12-5-4-6-13(9-12)25-20(30)33-16-11-32-17-15(10-31-18(16)17)29-19(26-27-28-29)34-14-7-2-1-3-8-14/h1-9,15-18H,10-11H2,(H,25,30)/t15-,16+,17+,18+/m0/s1
SMILES: C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CNC3=NNN=N3)C(=O)O
InChI: InChI=1S/C12H20N6O2/c19-11(20)10-4-9-3-7(1-2-8(9)6-13-10)5-14-12-15-17-18-16-12/h7-10,13H,1-6H2,(H,19,20)(H2,14,15,16,17,18)/t7-,8-,9+,10-/m0/s1
SMILES: CC[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O
InChI: InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/p+1/t13-,14-,19-,20+/m0/s1
SMILES: CCCCCCN1[C@H]([C@H](C2=CC=CC=C2C1=O)C(=O)O)C3=C(C=CC=C3Cl)F
InChI: InChI=1S/C22H23ClFNO3/c1-2-3-4-7-13-25-20(19-16(23)11-8-12-17(19)24)18(22(27)28)14-9-5-6-10-15(14)21(25)26/h5-6,8-12,18,20H,2-4,7,13H2,1H3,(H,27,28)/t18-,20+/m0/s1
SMILES: CC(C)(C)OC(=O)[C@H]1[C@@H]([C@H](C(=O)N1)C(=O)OC)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C19H23NO5/c1-19(2,3)25-18(23)15-13(11-10-12-8-6-5-7-9-12)14(16(21)20-15)17(22)24-4/h5-11,13-15H,1-4H3,(H,20,21)/b11-10+/t13-,14-,15-/m1/s1
SMILES: CCCCCC#C[C@H]1[C@H](CC[C@@H]2[C@@H](O1)CCCO2)OCC3=CC=CC=C3
InChI: InChI=1S/C23H32O3/c1-2-3-4-5-9-13-22-21(25-18-19-11-7-6-8-12-19)16-15-20-23(26-22)14-10-17-24-20/h6-8,11-12,20-23H,2-5,10,14-18H2,1H3/t20-,21+,22+,23+/m1/s1
SMILES: CC1=C([C@@]2(C(=O)C3=CC=CC=C3[C@]2(N1)O)O)C(=O)OC(C)C
InChI: InChI=1S/C16H17NO5/c1-8(2)22-14(19)12-9(3)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h4-8,17,20-21H,1-3H3/t15-,16-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=C[C@@H](CC[C@]34C)O)C
InChI: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,28H,6-14,16H2,1-5H3/t18-,19-,20+,21-,22+,23+,26-,27-/m1/s1
SMILES: CCOC(=O)[C@@H]\1[C@@H](C(=C(N/C1=C\Cl)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]
InChI: InChI=1S/C18H19ClN2O6/c1-4-27-18(23)16-13(9-19)20-10(2)14(17(22)26-3)15(16)11-6-5-7-12(8-11)21(24)25/h5-9,15-16,20H,4H2,1-3H3/b13-9-/t15-,16+/m1/s1
SMILES: CC(C)CN1C(=O)N(C(=O)C12CC3CCC(C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6(CCC6)C)CC(F)F
InChI: InChI=1S/C32H44F2N4O3/c1-21(2)16-38-30(41)37(20-27(33)34)29(40)32(38)14-24-10-11-25(15-32)36(24)18-23-17-35(28(39)31(3)12-7-13-31)19-26(23)22-8-5-4-6-9-22/h4-6,8-9,21,23-27H,7,10-20H2,1-3H3/t23-,24?,25?,26-,32?/m1/s1
SMILES: CCCCS(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI: InChI=1S/C42H55N5O9S/c1-10-12-20-57(52,53)46-38(50)42(24-27(42)11-2)45-36(48)33-22-29(25-47(33)37(49)35(40(3,4)5)44-39(51)56-41(6,7)8)55-34-23-31(26-16-14-13-15-17-26)43-32-21-28(54-9)18-19-30(32)34/h11,13-19,21,23,27,29,33,35H,2,10,12,20,22,24-25H2,1,3-9H3,(H,44,51)(H,45,48)(H,46,50)/t27-,29-,33+,35-,42-/m1/s1
SMILES: C[C@H]1C[C@@]2([C@@H](C(=O)N2C3=CC=CC=C3S1)C4=CC=CC=C4)C5=CC=C(C=C5)C
InChI: InChI=1S/C25H23NOS/c1-17-12-14-20(15-13-17)25-16-18(2)28-22-11-7-6-10-21(22)26(25)24(27)23(25)19-8-4-3-5-9-19/h3-15,18,23H,16H2,1-2H3/t18-,23+,25-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)C(=O)C3=CC=CC=C3NC(=O)OC(C)(C)C)OC(=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C33H35NO8/c1-20-10-14-22(15-11-20)30(36)39-19-28-26(41-31(37)23-16-12-21(2)13-17-23)18-27(40-28)29(35)24-8-6-7-9-25(24)34-32(38)42-33(3,4)5/h6-17,26-28H,18-19H2,1-5H3,(H,34,38)/t26-,27+,28+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)C
InChI: InChI=1S/C24H27N3O2S/c1-16-11-13-18(14-12-16)27-23(29)19-8-4-6-10-21(19)26-24(27)30-15-22(28)25-20-9-5-3-7-17(20)2/h4,6,8,10-14,17,20H,3,5,7,9,15H2,1-2H3,(H,25,28)/t17-,20+/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H]4C=CC=NN4[C@@H]([C@@H]3C2=O)C(=O)C(C)(C)C
InChI: InChI=1S/C22H23N3O4/c1-12(26)13-7-9-14(10-8-13)24-20(28)16-15-6-5-11-23-25(15)18(17(16)21(24)29)19(27)22(2,3)4/h5-11,15-18H,1-4H3/t15-,16-,17-,18+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C=C5)O)F)C(=O)N(C4=O)C6=CC=C(C=C6)C=C)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C35H27ClF2N2O5/c1-3-17-4-7-19(8-5-17)39-31(42)22-11-10-21-23(29(22)33(39)44)16-24-32(43)40(20-9-12-26(37)25(36)15-20)34(45)35(24,2)30(21)18-6-13-28(41)27(38)14-18/h3-10,12-15,22-24,29-30,41H,1,11,16H2,2H3/t22-,23+,24-,29-,30-,35+/m0/s1
SMILES: C1=CC=C2[C@@H]3[C@@H]4[C@H]([C@@H](N3C=CC2=C1)C#N)C(=O)N(C4=O)C5=CC=C(C=C5)F
InChI: InChI=1S/C21H14FN3O2/c22-13-5-7-14(8-6-13)25-20(26)17-16(11-23)24-10-9-12-3-1-2-4-15(12)19(24)18(17)21(25)27/h1-10,16-19H/t16-,17-,18-,19+/m0/s1
SMILES: CCOC(=O)/C=C(\C)/N1[C@@H]([C@@H]2CCC3=C(C2=N1)C=CC(=C3)OC)C4=CC=C(C=C4)OC
InChI: InChI=1S/C25H28N2O4/c1-5-31-23(28)14-16(2)27-25(17-6-9-19(29-3)10-7-17)22-12-8-18-15-20(30-4)11-13-21(18)24(22)26-27/h6-7,9-11,13-15,22,25H,5,8,12H2,1-4H3/b16-14+/t22-,25-/m1/s1
SMILES: CC(C)(C)OC(=O)N1CC[C@]2(C1=C[C@@H]([C@H](C2)O)OCC3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C22H29NO6/c1-21(2,3)29-20(26)23-11-10-22(19(25)27-4)13-16(24)17(12-18(22)23)28-14-15-8-6-5-7-9-15/h5-9,12,16-17,24H,10-11,13-14H2,1-4H3/t16-,17-,22-/m0/s1
SMILES: CC(=O)O[C@H]1[C@@]2([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OCCO1
InChI: InChI=1S/C31H28O11/c1-20(32)39-30-31(38-18-17-36-30)26(41-29(35)23-15-9-4-10-16-23)25(40-28(34)22-13-7-3-8-14-22)24(42-31)19-37-27(33)21-11-5-2-6-12-21/h2-16,24-26,30H,17-19H2,1H3/t24-,25-,26+,30+,31+/m1/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C21H24N2O7/c1-2-29-21(28)13-7-9-14(10-8-13)22-17(24)12-30-18(25)11-23-19(26)15-5-3-4-6-16(15)20(23)27/h7-10,15-16H,2-6,11-12H2,1H3,(H,22,24)/t15-,16-/m0/s1
SMILES: CCCCCCCO[C@@H]1[C@@H]2[C@H](O[C@@H]1C(CNCC3=CC=CC=N3)O)OC(O2)(C)C.Cl
InChI: InChI=1S/C22H36N2O5.ClH/c1-4-5-6-7-10-13-26-19-18(27-21-20(19)28-22(2,3)29-21)17(25)15-23-14-16-11-8-9-12-24-16;/h8-9,11-12,17-21,23,25H,4-7,10,13-15H2,1-3H3;1H/t17?,18-,19+,20-,21-;/m1./s1
SMILES: CC1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)N3C(=O)[C@@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5)N6CCCCC6
InChI: InChI=1S/C28H29N3O3/c1-17-5-9-20(10-6-17)29-26(32)22-16-21(11-12-23(22)30-13-3-2-4-14-30)31-27(33)24-18-7-8-19(15-18)25(24)28(31)34/h5-12,16,18-19,24-25H,2-4,13-15H2,1H3,(H,29,32)/t18-,19+,24+,25-
SMILES: C[C@]12CC[C@H](C[C@@H]1CCC3C2CC[C@@]45C3CC[C@@H]4/C(=C/C#N)/CCC5)O
InChI: InChI=1S/C24H35NO/c1-23-12-8-18(26)15-17(23)4-5-19-21(23)9-13-24-11-2-3-16(10-14-25)20(24)6-7-22(19)24/h10,17-22,26H,2-9,11-13,15H2,1H3/b16-10+/t17-,18+,19?,20+,21?,22?,23-,24+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC(=O)N[C@@H]3CCCC4=CC=CC=C34
InChI: InChI=1S/C22H26N2O5/c25-19(23-18-11-5-7-14-6-1-2-8-15(14)18)13-29-20(26)12-24-21(27)16-9-3-4-10-17(16)22(24)28/h1-2,6,8,16-18H,3-5,7,9-13H2,(H,23,25)/t16-,17-,18-/m1/s1
SMILES: CC(=C1[C@@H]2C=C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC(=C(C=C4)Cl)C(=O)OC)C
InChI: InChI=1S/C20H18ClNO4/c1-9(2)15-11-5-6-12(15)17-16(11)18(23)22(19(17)24)10-4-7-14(21)13(8-10)20(25)26-3/h4-8,11-12,16-17H,1-3H3/t11-,12-,16-,17+/m0/s1
SMILES: C[C@@]12CCC(=C3[C@@H]1[C@@H](CCC24OCCO4)[C@@H]5CCC6([C@]5(C3)C)OCCO6)SC7=CC=CC=C7
InChI: InChI=1S/C28H36O4S/c1-25-11-10-23(33-19-6-4-3-5-7-19)21-18-26(2)22(9-13-28(26)31-16-17-32-28)20(24(21)25)8-12-27(25)29-14-15-30-27/h3-7,20,22,24H,8-18H2,1-2H3/t20-,22-,24-,25+,26-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)NC(=O)OCC(Cl)(Cl)Cl)OC(=O)C)OC(=O)C
InChI: InChI=1S/C17H22Cl3NO11/c1-7(22)27-5-11-13(29-8(2)23)14(30-9(3)24)12(15(32-11)31-10(4)25)21-16(26)28-6-17(18,19)20/h11-15H,5-6H2,1-4H3,(H,21,26)/t11-,12-,13-,14-,15-/m1/s1
SMILES: C(C[C@@H](C(=O)O)N(C=O)O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC1=O
InChI: InChI=1S/C13H20N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h5-9,18-19,24H,1-4H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7+,8+,9+,13-/m0/s1
SMILES: CC1=C(SC(=N1)[C@](CCCC(C)[C@H]2CCC\3[C@@]2(CCC/C3=C/C=C4C[C@@H](C[C@@H](C4)O)O)C)(CO)C(C)C)CCO
InChI: InChI=1S/C34H55NO4S/c1-22(2)34(21-37,32-35-24(4)31(40-32)14-17-36)16-6-8-23(3)29-12-13-30-26(9-7-15-33(29,30)5)11-10-25-18-27(38)20-28(39)19-25/h10-11,22-23,27-30,36-39H,6-9,12-21H2,1-5H3/b25-10?,26-11-/t23?,27-,28+,29-,30?,33-,34-/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3[NH2+]2
InChI: InChI=1S/C18H23N3O3/c1-11(22)12-6-8-13(9-7-12)19-17(23)10-16-18(24)21-15-5-3-2-4-14(15)20-16/h6-9,14-16,20H,2-5,10H2,1H3,(H,19,23)(H,21,24)/p+1/t14-,15+,16-/m1/s1
SMILES: CC1=NC(N=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)N[C@@H](CC5=CC=CC=C5)CO)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChI: InChI=1S/C35H37N9O4/c1-21-38-32(43-42-21)30-28(46)29(47)34(48-30)44-20-37-27-31(36-18-26(23-13-7-3-8-14-23)24-15-9-4-10-16-24)40-35(41-33(27)44)39-25(19-45)17-22-11-5-2-6-12-22/h2-16,20,25-26,28-30,32,34,45-47H,17-19H2,1H3,(H2,36,39,40,41)/t25-,28-,29+,30-,32?,34+/m0/s1
SMILES: CC(C)(C1CC2=CC(=C(C=C2O1)O)C3COC4=C(C(=CC(=C4C3=O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI: InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N)C4=CN(C5=CC=CC=C54)C(=O)C)CCCO
InChI: InChI=1S/C35H38N4O6/c1-3-44-35-26(10-8-18-40)27(28-21-39(22(2)41)31-13-7-4-9-25(28)31)19-32(45-35)34(43)37-20-23-14-16-24(17-15-23)33(42)38-30-12-6-5-11-29(30)36/h4-7,9,11-17,19,21,26-27,35,40H,3,8,10,18,20,36H2,1-2H3,(H,37,43)(H,38,42)/t26-,27-,35+/m0/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)N(N=N3)CC4=CC=C(C=C4)C
InChI: InChI=1S/C20H20N4O2/c1-3-14-8-10-16(11-9-14)24-19(25)17-18(20(24)26)23(22-21-17)12-15-6-4-13(2)5-7-15/h4-11,17-18H,3,12H2,1-2H3/t17-,18+/m0/s1
SMILES: CC(=O)O[C@H]1C[C@@H]2[C@](CCCC2(C)C)([C@]34[C@@H]1C[C@H]([C@](C3)(CC4)C)OC(=O)C)C
InChI: InChI=1S/C24H38O4/c1-15(25)27-18-13-19-21(3,4)8-7-9-23(19,6)24-11-10-22(5,14-24)20(12-17(18)24)28-16(2)26/h17-20H,7-14H2,1-6H3/t17-,18+,19+,20-,22+,23+,24+/m1/s1
SMILES: C1C=CC[C@H]([C@H]1C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(=O)O
InChI: InChI=1S/C14H13ClN2O5/c15-11-6-5-8(17(21)22)7-12(11)16-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,16,18)(H,19,20)/t9-,10+/m0/s1
SMILES: C[C@H]([C@H]([C@@H]1[C@H](CCCO1)O[Si](C)(C)C(C)(C)C)O)C(=O)N2[C@@H](COC2=O)C(C)C
InChI: InChI=1S/C21H39NO6Si/c1-13(2)15-12-27-20(25)22(15)19(24)14(3)17(23)18-16(10-9-11-26-18)28-29(7,8)21(4,5)6/h13-18,23H,9-12H2,1-8H3/t14-,15+,16+,17-,18+/m1/s1
SMILES: COC1=CC=CC(=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3N(C2=O)C4=CC=CC=C4Cl
InChI: InChI=1S/C18H17ClN2O4S/c1-25-13-6-4-5-12(9-13)20-16-10-26(23,24)11-17(16)21(18(20)22)15-8-3-2-7-14(15)19/h2-9,16-17H,10-11H2,1H3/t16-,17+/m1/s1
SMILES: CCC[C@H]1[C@@H](N[C@@H]([C@@H]([C@@]1(C2=CC=C(C=C2)F)O)C)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H30FNO/c1-3-10-24-26(21-13-8-5-9-14-21)29-25(20-11-6-4-7-12-20)19(2)27(24,30)22-15-17-23(28)18-16-22/h4-9,11-19,24-26,29-30H,3,10H2,1-2H3/t19-,24-,25-,26-,27-/m0/s1
SMILES: C[C@]12CC[C@]3(CCC(CC3C1C(=O)C=C4[C@]2(CC[C@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC
InChI: InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20?,22-,24?,29+,30-,31+,32+/m1/s1
SMILES: COC(=O)C1=C2[C@H]3C=CC[C@H]3[C@@H](NC2=C(C=C1)Cl)C4=CN=CC=C4
InChI: InChI=1S/C19H17ClN2O2/c1-24-19(23)14-7-8-15(20)18-16(14)12-5-2-6-13(12)17(22-18)11-4-3-9-21-10-11/h2-5,7-10,12-13,17,22H,6H2,1H3/t12-,13+,17-/m0/s1
SMILES: C[C@@H](C1=CC=NC=C1)N2C[C@]34C=C[C@H](O3)[C@H]([C@@H]4C2=O)C(=O)OC
InChI: InChI=1S/C17H18N2O4/c1-10(11-4-7-18-8-5-11)19-9-17-6-3-12(23-17)13(16(21)22-2)14(17)15(19)20/h3-8,10,12-14H,9H2,1-2H3/t10-,12-,13+,14+,17-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)NCC3=CC=CC=C3C[NH+]4CCOCC4
InChI: InChI=1S/C21H30N2O2/c24-21(13-20-12-16-5-6-17(20)11-16)22-14-18-3-1-2-4-19(18)15-23-7-9-25-10-8-23/h1-4,16-17,20H,5-15H2,(H,22,24)/p+1/t16-,17+,20+/m0/s1
SMILES: CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C22H34O/c1-14(2)18-7-8-19-17-6-5-15-13-16(23)9-11-21(15,3)20(17)10-12-22(18,19)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18+,19-,20-,21-,22+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H](CC3([C@H]([C@H]2O1)CO)SCCCS3)OC)C
InChI: InChI=1S/C14H24O4S2/c1-13(2)17-11-9(8-15)14(19-5-4-6-20-14)7-10(16-3)12(11)18-13/h9-12,15H,4-8H2,1-3H3/t9-,10+,11+,12+/m0/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]3COC(=O)CCCCCCC(=O)NC4=CC=C([C@H]3C2)C=C4
InChI: InChI=1S/C23H32N2O3/c1-25-18-12-13-21(25)20-15-28-23(27)7-5-3-2-4-6-22(26)24-17-10-8-16(9-11-17)19(20)14-18/h8-11,18-21H,2-7,12-15H2,1H3,(H,24,26)/t18-,19+,20-,21+/m0/s1
SMILES: CC1=CC(=CC=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C24H19N3O5/c1-15-7-5-11-18(13-15)25-23(28)20-21(16-8-6-12-19(14-16)27(30)31)26(32-22(20)24(25)29)17-9-3-2-4-10-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)CC8=CC=CC=C8
InChI: InChI=1S/C41H35ClN2O7/c1-50-32-18-24(19-33(51-2)36(32)45)35-28-16-17-29-34(39(48)43(37(29)46)22-23-10-5-3-6-11-23)30(28)21-31-38(47)44(27-15-9-14-26(42)20-27)40(49)41(31,35)25-12-7-4-8-13-25/h3-16,18-20,29-31,34-35,45H,17,21-22H2,1-2H3/t29-,30+,31-,34-,35-,41+/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)CN)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@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O
InChI: InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8-,9-,10-,11+,12+,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23+;/m1./s1
SMILES: C1CC[C@@]2(CC[NH2+][C@@H]([C@H]2C1)C3=COC4=C(C3=O)C=C(C=C4)Cl)O
InChI: InChI=1S/C18H20ClNO3/c19-11-4-5-15-12(9-11)17(21)13(10-23-15)16-14-3-1-2-6-18(14,22)7-8-20-16/h4-5,9-10,14,16,20,22H,1-3,6-8H2/p+1/t14-,16-,18+/m1/s1
SMILES: C[C@@H](C(=O)NC1=CC(=C(C=C1)F)F)OC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H22F2N2O5/c1-11(18(26)23-12-6-7-15(21)16(22)10-12)29-17(25)8-9-24-19(27)13-4-2-3-5-14(13)20(24)28/h6-7,10-11,13-14H,2-5,8-9H2,1H3,(H,23,26)/t11-,13-,14-/m0/s1
SMILES: CC1=CC[C@@]2(CC[C@]([C@@H]2[C@@H](C1)OC(=O)C3=CC(=C(C=C3)OC)O)(C(C)C)O)C
InChI: InChI=1S/C23H32O5/c1-14(2)23(26)11-10-22(4)9-8-15(3)12-19(20(22)23)28-21(25)16-6-7-18(27-5)17(24)13-16/h6-8,13-14,19-20,24,26H,9-12H2,1-5H3/t19-,20-,22-,23-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]([C@H]1[C@@H](O1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C21H28O2Si/c1-21(2,3)24(4,5)23-19(17-14-10-7-11-15-17)20-18(22-20)16-12-8-6-9-13-16/h6-15,18-20H,1-5H3/t18-,19-,20+/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@@H]1C=CO[C@H]2[C@H]1OC(OC2)(C)C
InChI: InChI=1S/C18H34O4Si/c1-12(2)23(13(3)4,14(5)6)22-15-9-10-19-16-11-20-18(7,8)21-17(15)16/h9-10,12-17H,11H2,1-8H3/t15-,16-,17+/m1/s1
SMILES: CCN1C(=CC(=N1)CC2=CC=C(C=C2)C(C)(C)C)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C
InChI: InChI=1S/C38H53FN4O2/c1-8-43-34(22-32(40-43)20-26-12-14-30(15-13-26)37(2,3)4)27-16-18-41(19-17-27)23-29-24-42(35(36(44)45)38(5,6)7)25-33(29)28-10-9-11-31(39)21-28/h9-15,21-22,27,29,33,35H,8,16-20,23-25H2,1-7H3,(H,44,45)/t29-,33+,35-/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C21H30O2/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/h4-5,15,17-19,23H,6-12H2,1-3H3/t15-,17+,18-,19+,20-,21+/m0/s1
SMILES: C[C@H](C(=O)C1=CC=CC=C1)OC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C29H23NO5/c1-16(27(32)17-9-3-2-4-10-17)35-22(31)15-30-28(33)25-23-18-11-5-6-12-19(18)24(26(25)29(30)34)21-14-8-7-13-20(21)23/h2-14,16,23-26H,15H2,1H3/t16-,23?,24?,25+,26+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)N(C(=O)CC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O)N(C(=O)CC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O
InChI: InChI=1S/C48H46N2O4/c51-45(35-47(37-21-7-1-8-22-37,38-23-9-2-10-24-38)39-25-11-3-12-26-39)49(53)43-33-19-20-34-44(43)50(54)46(52)36-48(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42/h1-18,21-32,43-44,53-54H,19-20,33-36H2/t43-,44-/m1/s1
SMILES: CC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC=CC=C3Cl
InChI: InChI=1S/C13H13ClN2O3S2/c1-8(17)15-13-16(10-5-3-2-4-9(10)14)11-6-21(18,19)7-12(11)20-13/h2-5,11-12H,6-7H2,1H3/t11-,12-/m0/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@@H]([C@@H](C2)O)C#N
InChI: InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-8-4-5-10(15)9(7-14)11(16)6-8/h8-11,16H,4-6H2,1-3H3/t8-,9+,10+,11-/m1/s1
SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC/C=C/C2=CC=C(C=C2)O)O)O
InChI: InChI=1S/C16H20O7/c17-11-5-3-10(4-6-11)2-1-7-23-13-9-16(22,15(20)21)8-12(18)14(13)19/h1-6,12-14,17-19,22H,7-9H2,(H,20,21)/b2-1+/t12-,13-,14-,16+/m1/s1
SMILES: C[C@@]12[C@H]3[C@H]([C@@H]3C(=O)O)C(=O)N1[C@H](CO2)C(C)(C)C
InChI: InChI=1S/C13H19NO4/c1-12(2,3)6-5-18-13(4)9-7(8(9)11(16)17)10(15)14(6)13/h6-9H,5H2,1-4H3,(H,16,17)/t6-,7+,8+,9+,13-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@]14CCCC[C@H]4CC2=O)CCC5=C3C=CC(=C5)OC
InChI: InChI=1S/C23H30O2/c1-22-12-10-19-18-8-7-17(25-2)13-15(18)6-9-20(19)23(22)11-4-3-5-16(23)14-21(22)24/h7-8,13,16,19-20H,3-6,9-12,14H2,1-2H3/t16-,19+,20+,22+,23+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)CCS(=O)(=O)C2=CC=CC=C2
InChI: InChI=1S/C19H27NO5S/c1-14-7-6-10-17(15(14)2)20-18(21)13-25-19(22)11-12-26(23,24)16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21)/t14-,15+,17-/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)ON=C3C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H13N3O5/c1-10-5-7-12(8-6-10)20-17(22)14-15(19-26-16(14)18(20)23)11-3-2-4-13(9-11)21(24)25/h2-9,14,16H,1H3/t14-,16-/m0/s1
SMILES: CC(=O)[C@]1(CC[C@@]2([C@@H]3CC[C@]4([C@@H]([C@@H]3C(=O)C[C@H]2C1)CCC4=O)C)C)OC(=O)C
InChI: InChI=1S/C23H32O5/c1-13(24)23(28-14(2)25)10-9-21(3)15(12-23)11-18(26)20-16-5-6-19(27)22(16,4)8-7-17(20)21/h15-17,20H,5-12H2,1-4H3/t15-,16+,17+,20-,21-,22-,23+/m0/s1
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]2[C@@H](COC(O2)(C)C)O[C@H]1OC3=CC=CC(=C3)[N+](=O)[O-])O
InChI: InChI=1S/C17H22N2O8/c1-9(20)18-13-14(21)15-12(8-24-17(2,3)27-15)26-16(13)25-11-6-4-5-10(7-11)19(22)23/h4-7,12-16,21H,8H2,1-3H3,(H,18,20)/t12-,13+,14-,15+,16-/m1/s1
SMILES: CC(=C)[C@@H]1C2[C@@H]3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C
InChI: InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6?,7-,8?,9?,10+,13+,14+,15-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(/C(=N/O)/C[C@H](C4)NO)C)C
InChI: InChI=1S/C27H48N2O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28-30)16-25(29-31)27(19,5)24(21)13-14-26(22,23)4/h17-24,28,30-31H,6-16H2,1-5H3/b29-25+/t18-,19+,20+,21+,22-,23+,24+,26-,27+/m1/s1
SMILES: CCO[C@@H]1C=C[C@@H]([C@H](O1)[C@H](/C=C/CSC2=CC=CC=C2)O)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C33H40O4SSi/c1-5-35-31-24-23-30(32(36-31)29(34)22-15-25-38-26-16-9-6-10-17-26)37-39(33(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-24,29-32,34H,5,25H2,1-4H3/b22-15+/t29-,30-,31-,32+/m0/s1
SMILES: CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI: InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C)[C@@H]1C5=CC(=C(C=C5)OC)O)C(=O)N(C2=O)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C27H24ClFN4O6/c1-27-16(23(35)32(24(27)36)14-5-6-18(29)17(28)11-14)12-19-15(8-9-31-25(37)30(2)26(38)33(19)31)22(27)13-4-7-21(39-3)20(34)10-13/h4-8,10-11,16,19,22,34H,9,12H2,1-3H3/t16-,19+,22-,27+/m0/s1
SMILES: CC1=C(C=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(C=C6)O)C)C7=CC=CC=C7)C8=CC(=CC=C8)Cl)Cl
InChI: InChI=1S/C40H32Cl2N2O5/c1-21-11-13-27(19-32(21)42)43-36(46)29-15-14-28-30(34(29)38(43)48)20-31-37(47)44(26-10-6-9-25(41)18-26)39(49)40(31,24-7-4-3-5-8-24)35(28)23-12-16-33(45)22(2)17-23/h3-14,16-19,29-31,34-35,45H,15,20H2,1-2H3/t29-,30+,31-,34-,35-,40+/m0/s1
SMILES: CC(CCSC1=NSN=C1[C@H]2CN3CCC[C@H]2C3)CCSC4=NSN=C4[C@H]5CN6CCC[C@H]5C6
InChI: InChI=1S/C24H36N6S4/c1-16(6-10-31-23-21(25-33-27-23)19-14-29-8-2-4-17(19)12-29)7-11-32-24-22(26-34-28-24)20-15-30-9-3-5-18(20)13-30/h16-20H,2-15H2,1H3/t17-,18-,19-,20-/m0/s1
SMILES: C[C@@H]1[C@@H](C(=O)NC(=C1C#N)SCC(=O)NC2=CC=C(C=C2)Br)C#N
InChI: InChI=1S/C16H13BrN4O2S/c1-9-12(6-18)15(23)21-16(13(9)7-19)24-8-14(22)20-11-4-2-10(17)3-5-11/h2-5,9,12H,8H2,1H3,(H,20,22)(H,21,23)/t9-,12+/m1/s1
SMILES: CCCCCOC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=CC(=C(C=C2)Cl)Cl
InChI: InChI=1S/C17H20Cl2N2O3/c1-3-4-5-8-24-16(22)14-10(2)20-17(23)21-15(14)11-6-7-12(18)13(19)9-11/h6-7,9,14-15H,2-5,8H2,1H3,(H2,20,21,23)/t14-,15+/m0/s1