EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)CN3C=NC4=C(C3=O)C(=CS4)C5=CC=CS5
InChI: InChI=1S/C21H23N3O2S2/c25-18(24-9-3-6-14-5-1-2-7-16(14)24)11-23-13-22-20-19(21(23)26)15(12-28-20)17-8-4-10-27-17/h4,8,10,12-14,16H,1-3,5-7,9,11H2/t14-,16-/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)C(=O)N(C4=O)C(C)(C)C)C(=O)N(C2=O)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C31H30ClFN2O5/c1-30(2,3)35-26(37)19-11-10-18-20(24(19)28(35)39)14-21-27(38)34(16-7-12-23(33)22(32)13-16)29(40)31(21,4)25(18)15-5-8-17(36)9-6-15/h5-10,12-13,19-21,24-25,36H,11,14H2,1-4H3/t19-,20+,21-,24-,25-,31+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)C[C@H]2[C@@H](OC(O2)(C)C)[C@H](COCC3=CC=CC=C3)Br
InChI: InChI=1S/C22H27BrO4S/c1-16-9-11-18(12-10-16)28(24)15-20-21(27-22(2,3)26-20)19(23)14-25-13-17-7-5-4-6-8-17/h4-12,19-21H,13-15H2,1-3H3/t19-,20-,21-,28?/m0/s1
SMILES: CON1[C@H]2CCCC[C@H]2N([C@]3([C@@]1(C4=CC=CC=C4C3=O)O)O)OC
InChI: InChI=1S/C17H22N2O5/c1-23-18-13-9-5-6-10-14(13)19(24-2)17(22)15(20)11-7-3-4-8-12(11)16(17,18)21/h3-4,7-8,13-14,21-22H,5-6,9-10H2,1-2H3/t13-,14+,16+,17-/m0/s1
SMILES: CCOC(=O)[C@H]1C([C@H]([C@](N[C@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)C2=CC=C(C=C2)F
InChI: InChI=1S/C19H20F7NO6/c1-3-32-14(28)12-11(9-5-7-10(20)8-6-9)13(15(29)33-4-2)17(31,19(24,25)26)27-16(12,30)18(21,22)23/h5-8,11-13,27,30-31H,3-4H2,1-2H3/t11?,12-,13+,16+,17-
SMILES: CC(=O)[C@@]1([C@H]2CC[C@@H](C1=O)[C@H](C2)OC(=O)C)CCC3OCCO3
InChI: InChI=1S/C17H24O6/c1-10(18)17(6-5-15-21-7-8-22-15)12-3-4-13(16(17)20)14(9-12)23-11(2)19/h12-15H,3-9H2,1-2H3/t12-,13+,14-,17+/m0/s1
SMILES: CC1=C(C=C2[C@H]3C=CC=C[C@H]3N(C2=C1C)C(=O)C)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChI: InChI=1S/C17H19NO2.3CO.Fe/c1-10-11(2)17-14(9-16(10)20-4)13-7-5-6-8-15(13)18(17)12(3)19;3*1-2;/h5-9,13,15H,1-4H3;;;;/t13-,15-;;;;/m1..../s1
SMILES: CCOC1=CC2=C(C=C1)N=C(S2)SC[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@]46C=C[C@@]7([C@@]5(CCC(C7)O)C)C=C6C(=O)C8=CC(=CC=C8)C(F)(F)F)C)O
InChI: InChI=1S/C39H42F3NO4S2/c1-4-47-26-8-9-28-29(19-26)49-33(43-28)48-22-37(46)15-12-31-35(37,3)14-11-30-34(2)13-10-25(44)20-36(34)16-17-38(30,31)27(21-36)32(45)23-6-5-7-24(18-23)39(40,41)42/h5-9,16-19,21,25,30-31,44,46H,4,10-15,20,22H2,1-3H3/t25?,30-,31-,34-,35+,36+,37-,38-/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)[C@H]2C[C@H]2C3=CC=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C17H16N2O3/c1-11-7-8-13(9-16(11)19(21)22)18-17(20)15-10-14(15)12-5-3-2-4-6-12/h2-9,14-15H,10H2,1H3,(H,18,20)/t14-,15-/m0/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)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=C(C=C(C=C6OC)OC)O)C7=CC=CC=C7)C8=CC(=CC=C8)Cl
InChI: InChI=1S/C41H33Cl2F3N4O7/c1-48(35-28(43)14-15-31(47-35)41(44,45)46)50-36(52)25-13-12-24-26(32(25)38(50)54)19-27-37(53)49(22-11-7-10-21(42)16-22)39(55)40(27,20-8-5-4-6-9-20)34(24)33-29(51)17-23(56-2)18-30(33)57-3/h4-12,14-18,25-27,32,34,51H,13,19H2,1-3H3/t25-,26+,27-,32-,34+,40+/m0/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@@H]([C@H]([C@H]2C3=CC=CC=C3OC)CP(C4=CC=CC=C4)C5=CC=CC=C5)CP(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C44H42O2P2/c1-45-41-29-17-15-27-37(41)43-39(31-47(33-19-7-3-8-20-33)34-21-9-4-10-22-34)40(44(43)38-28-16-18-30-42(38)46-2)32-48(35-23-11-5-12-24-35)36-25-13-6-14-26-36/h3-30,39-40,43-44H,31-32H2,1-2H3/t39-,40-,43-,44-/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CCCC=C3C(=C(C2(C#N)C#N)N)C#N)O
InChI: InChI=1S/C20H18N4O2/c1-26-17-8-12(6-7-16(17)25)18-14-5-3-2-4-13(14)15(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,18,25H,2-3,5,24H2,1H3/t14-,18-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H](C/C=C/CCC(=O)OC)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C)OC)OC)OC
InChI: InChI=1S/C26H46Br2O8Si/c1-17-22(31-6)23(32-7)24(33-8)25(34-17)35-18(14-12-11-13-15-21(29)30-5)19(16-20(27)28)36-37(9,10)26(2,3)4/h11-12,16-19,22-25H,13-15H2,1-10H3/b12-11+/t17-,18-,19+,22-,23+,24+,25-/m0/s1
SMILES: C1[C@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CO)O
InChI: InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12-,13-/m1/s1
SMILES: CCC1=C(N=C(C(=N1)O[C@H]2[C@H](CC3=CC=CC=C23)OCC)CC)C4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C25H26Cl2N2O2/c1-4-20-23(18-12-11-16(26)14-19(18)27)28-21(5-2)25(29-20)31-24-17-10-8-7-9-15(17)13-22(24)30-6-3/h7-12,14,22,24H,4-6,13H2,1-3H3/t22-,24+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@@]3(O2)CCC[C@@H]3O[Si](C)(C)C(C)(C)C)O)O
InChI: InChI=1S/C19H32N2O6Si/c1-11-10-21(17(25)20-15(11)24)16-13(22)14(23)19(26-16)9-7-8-12(19)27-28(5,6)18(2,3)4/h10,12-14,16,22-23H,7-9H2,1-6H3,(H,20,24,25)/t12-,13+,14-,16+,19+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CCNC(=O)N2CC(=O)NC3=CC=CC=C32
InChI: InChI=1S/C19H26N4O3/c1-13-6-2-3-7-14(13)21-17(24)10-11-20-19(26)23-12-18(25)22-15-8-4-5-9-16(15)23/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,20,26)(H,21,24)(H,22,25)/t13-,14-/m0/s1
SMILES: CCOC(=O)[C@]1([C@H]2C=CC(=CN2[C@@H]([C@H]1C3=CC(=CC=C3)Cl)C(=O)N)C(=O)N)C#N
InChI: InChI=1S/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-7-6-12(17(23)26)9-25(14)16(18(24)27)15(20)11-4-3-5-13(21)8-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15-,16+,20+/m1/s1
SMILES: C[C@H]1C=C2[C@H]([C@H](NC3=CC=CC=C3N2)C4=CNC5=CC=CC=C54)C(=O)[C@@H]1C(=O)OC
InChI: InChI=1S/C24H23N3O3/c1-13-11-19-21(23(28)20(13)24(29)30-2)22(27-18-10-6-5-9-17(18)26-19)15-12-25-16-8-4-3-7-14(15)16/h3-13,20-22,25-27H,1-2H3/t13-,20+,21+,22+/m0/s1
SMILES: C[C@]12C=C[C@](O1)([C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC=C4[N+](=O)[O-])CO
InChI: InChI=1S/C16H14N2O6/c1-15-6-7-16(8-19,24-15)12-11(15)13(20)17(14(12)21)9-4-2-3-5-10(9)18(22)23/h2-7,11-12,19H,8H2,1H3/t11-,12-,15-,16-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4CC4
InChI: InChI=1S/C21H28N4OS/c1-15-7-5-6-10-18(15)22-19(26)14-27-21-24-23-20(17-11-12-17)25(21)13-16-8-3-2-4-9-16/h2-4,8-9,15,17-18H,5-7,10-14H2,1H3,(H,22,26)/t15-,18-/m0/s1
SMILES: C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H](C=C([C@H](C/C=C(/C1O)\C)OC(=O)C)C)OC(=O)C2=C
InChI: InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7+,12-8+,13-10?/t16-,17+,18-,19?,20-/m0/s1
SMILES: CC1=C(C=CC(=C1)OCCCNC(C)(CO)CO)CC2=C(NN=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)C
InChI: InChI=1S/C27H43N3O9/c1-15(2)21-19(25(30-29-21)39-26-24(36)23(35)22(34)20(12-31)38-26)11-17-6-7-18(10-16(17)3)37-9-5-8-28-27(4,13-32)14-33/h6-7,10,15,20,22-24,26,28,31-36H,5,8-9,11-14H2,1-4H3,(H,29,30)/t20-,22-,23+,24-,26+/m1/s1
SMILES: C1[C@@H]2[C@@](N3[C@H](S2)[C@@H](C3=O)NC(=O)CC4=CC=CC=C4)(OC1=O)C(=O)O
InChI: InChI=1S/C16H14N2O6S/c19-10(6-8-4-2-1-3-5-8)17-12-13(21)18-14(12)25-9-7-11(20)24-16(9,18)15(22)23/h1-5,9,12,14H,6-7H2,(H,17,19)(H,22,23)/t9-,12-,14-,16-/m1/s1
SMILES: C1CC[C@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)C3=CC=CC=C3CN4CCC(C4)O)NC(=O)C5=CC6=C(S5)N=C(C=C6)Cl
InChI: InChI=1S/C32H33ClN4O3S/c33-29-14-11-21-17-28(41-32(21)36-29)31(40)35-27-8-4-3-7-26(27)30(39)34-23-12-9-20(10-13-23)25-6-2-1-5-22(25)18-37-16-15-24(38)19-37/h1-2,5-6,9-14,17,24,26-27,38H,3-4,7-8,15-16,18-19H2,(H,34,39)(H,35,40)/t24?,26-,27+/m0/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CN(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C29H35NO2/c1-21-10-9-15-29(2)17-27-24(16-26(21)29)25(28(31)32-27)20-30(18-22-11-5-3-6-12-22)19-23-13-7-4-8-14-23/h3-8,11-14,24-27H,1,9-10,15-20H2,2H3/t24-,25-,26-,27-,29-/m1/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)/C=C\[C@@H]3[C@@H]([C@@H]4[C@H](O3)OC(O4)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C28H52O8Si2/c1-25(2,3)37(11,12)35-19-17(29-23-21(19)31-27(7,8)33-23)15-16-18-20(36-38(13,14)26(4,5)6)22-24(30-18)34-28(9,10)32-22/h15-24H,1-14H3/b16-15-/t17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
SMILES: C[C@H]1[C@@H](C[C@@H](O[C@@H]1CC(=O)OC)CC=O)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C20H38O5Si/c1-13(2)26(14(3)4,15(5)6)25-19-11-17(9-10-21)24-18(16(19)7)12-20(22)23-8/h10,13-19H,9,11-12H2,1-8H3/t16-,17+,18-,19-/m1/s1
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OS(=O)(=O)O
InChI: InChI=1S/C21H20O13S/c1-7-2-9-14(11(23)3-7)18(26)15-10(16(9)24)4-8(34-35(29,30)31)5-12(15)32-21-20(28)19(27)17(25)13(6-22)33-21/h2-5,13,17,19-23,25,27-28H,6H2,1H3,(H,29,30,31)/t13-,17-,19+,20-,21-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@@H](C)SC2=NN=C(S2)NC3=CC(=CC=C3)OC
InChI: InChI=1S/C20H28N4O2S2/c1-12-7-5-10-17(13(12)2)22-18(25)14(3)27-20-24-23-19(28-20)21-15-8-6-9-16(11-15)26-4/h6,8-9,11-14,17H,5,7,10H2,1-4H3,(H,21,23)(H,22,25)/t12-,13-,14+,17+/m0/s1
SMILES: CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4[N+]3=C(N2)N[C@]5([C@H]4C(=O)OCC6=CC=CC=C6)CCC[C@H](O5)C
InChI: InChI=1S/C29H39N3O4/c1-3-23-13-7-8-16-28(36-23)18-22-14-15-24-25(26(33)34-19-21-11-5-4-6-12-21)29(17-9-10-20(2)35-29)31-27(30-28)32(22)24/h4-7,11-13,20,22-25H,3,8-10,14-19H2,1-2H3,(H,30,31)/p+1/t20-,22+,23+,24-,25-,28+,29-/m1/s1
SMILES: C[C@]12C[C@@H](C3=C4CCC5(C[C@@]4(CC[C@H]3[C@@H]1CC[C@@H]2O)O)OCCO5)CCCCCCCCCCO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C36H64O5Si/c1-33(2,3)42(5,6)41-22-14-12-10-8-7-9-11-13-15-27-25-34(4)29(16-17-31(34)37)28-18-20-35(38)26-36(39-23-24-40-36)21-19-30(35)32(27)28/h27-29,31,37-38H,7-26H2,1-6H3/t27-,28-,29-,31-,34-,35+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]2CC[NH+](CC2)CCOC3=CC=C(C=C3)Cl
InChI: InChI=1S/C21H32ClN3O2/c1-17-4-2-3-5-20(17)23-21(26)16-25-12-10-24(11-13-25)14-15-27-19-8-6-18(22)7-9-19/h6-9,17,20H,2-5,10-16H2,1H3,(H,23,26)/p+2/t17-,20+/m1/s1
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)C3=NN[C@@H]4[C@@H]3C(=O)N(C4=O)C5=CC=C(C=C5)C#N
InChI: InChI=1S/C22H13N5O3/c23-11-12-5-8-14(9-6-12)27-21(29)17-18(25-26-19(17)22(27)30)20(28)16-10-7-13-3-1-2-4-15(13)24-16/h1-10,17,19,26H/t17-,19-/m1/s1
SMILES: C1[C@@H]([C@@H](O[C@@H]1[C@H]2CO2)CC#CCCCCOCC3=CC=CC=C3)O
InChI: InChI=1S/C20H26O4/c21-17-13-19(20-15-23-20)24-18(17)11-7-2-1-3-8-12-22-14-16-9-5-4-6-10-16/h4-6,9-10,17-21H,1,3,8,11-15H2/t17-,18-,19-,20+/m0/s1
SMILES: C1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C35H40N2O16P2/c38-28-16-17-37(35(41)36-28)33-30(40)29(39)26(51-33)22-50-54(42,43)53-55(44,45)52-34-32(48-20-25-14-8-3-9-15-25)31(47-19-24-12-6-2-7-13-24)27(21-49-34)46-18-23-10-4-1-5-11-23/h1-17,26-27,29-34,39-40H,18-22H2,(H,42,43)(H,44,45)(H,36,38,41)/t26-,27+,29-,30-,31+,32-,33-,34?/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=C(OCC2=O)NC3=CC=CC=C3
InChI: InChI=1S/C22H28N2O5/c1-13-8-7-11-17(14(13)2)24-20(26)15(3)29-22(27)19-18(25)12-28-21(19)23-16-9-5-4-6-10-16/h4-6,9-10,13-15,17,23H,7-8,11-12H2,1-3H3,(H,24,26)/t13-,14-,15-,17-/m1/s1
SMILES: C1C[C@@]2(CN(C[C@@H]2CC1=O)CC3=CC=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C15H18N2O3/c18-14-6-7-15(17(19)20)11-16(10-13(15)8-14)9-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-,15-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]([C@H]3[C@@H]2CCC[C@@H]3I)O
InChI: InChI=1S/C15H20INO3S/c1-10-5-7-11(8-6-10)21(19,20)17-9-14(18)15-12(16)3-2-4-13(15)17/h5-8,12-15,18H,2-4,9H2,1H3/t12-,13-,14-,15+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)NC3=CC=CC=C3Cl
InChI: InChI=1S/C20H24ClN3O5/c1-12-7-5-6-10-20(12)18(27)24(19(28)23-20)11-16(25)29-13(2)17(26)22-15-9-4-3-8-14(15)21/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,22,26)(H,23,28)/t12-,13+,20+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)OCC5=CC=CC=C5
InChI: InChI=1S/C34H36O6/c35-31-32(37-22-27-15-7-2-8-16-27)30(25-36-21-26-13-5-1-6-14-26)40-34(39-24-29-19-11-4-12-20-29)33(31)38-23-28-17-9-3-10-18-28/h1-20,30-35H,21-25H2/t30-,31+,32+,33-,34-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)O)OC(=O)C)OC(=O)/C=C/C3=CC=C(C=C3)O)O
InChI: InChI=1S/C29H36O17/c1-14(31)39-11-20-23(37)27(44-22(36)10-7-18-5-8-19(35)9-6-18)29(13-30,45-20)46-28-26(42-17(4)34)24(38)25(41-16(3)33)21(43-28)12-40-15(2)32/h5-10,20-21,23-28,30,35,37-38H,11-13H2,1-4H3/b10-7+/t20-,21-,23-,24+,25-,26-,27+,28-,29+/m1/s1
SMILES: CC1=C(N2C=CC3=C(C2=N1)N[C@@H]([C@@]([C@@H]3O)(C)O)C4=CC=CC=C4)C
InChI: InChI=1S/C19H21N3O2/c1-11-12(2)22-10-9-14-15(18(22)20-11)21-16(19(3,24)17(14)23)13-7-5-4-6-8-13/h4-10,16-17,21,23-24H,1-3H3/t16-,17-,19-/m1/s1
SMILES: CN(C)C(=O)C1=CC2=C(N1CCC3=CC(=C(C=C3)OC)Br)C[C@@H]4[C@H]2[C@](N(C4)C(=O)C5=CC=CC=C5)(CC6=CC=C(C=C6)OC)C(=O)OC
InChI: InChI=1S/C38H40BrN3O6/c1-40(2)36(44)32-21-29-31(41(32)18-17-24-13-16-33(47-4)30(39)19-24)20-27-23-42(35(43)26-9-7-6-8-10-26)38(34(27)29,37(45)48-5)22-25-11-14-28(46-3)15-12-25/h6-16,19,21,27,34H,17-18,20,22-23H2,1-5H3/t27-,34+,38+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)CNC(=O)C2=CC=CC=C2F
InChI: InChI=1S/C18H25FN4O2S/c1-11-6-5-9-15(12(11)2)21-18(26)23-22-16(24)10-20-17(25)13-7-3-4-8-14(13)19/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,20,25)(H,22,24)(H2,21,23,26)/t11-,12+,15-/m0/s1
SMILES: COC1=C(C(=C(C=C1)CN2CCN(CC2)C(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)OC)OC
InChI: InChI=1S/C23H34N2O4/c1-27-20-7-6-18(22(28-2)23(20)29-3)15-24-8-10-25(11-9-24)21(26)14-19-13-16-4-5-17(19)12-16/h6-7,16-17,19H,4-5,8-15H2,1-3H3/t16-,17+,19-/m0/s1
SMILES: CSCC(=O)N[C@H]1CCN2[C@@H]1C(=O)NC3=C(C2=O)C=CC(=C3)Cl
InChI: InChI=1S/C15H16ClN3O3S/c1-23-7-12(20)17-10-4-5-19-13(10)14(21)18-11-6-8(16)2-3-9(11)15(19)22/h2-3,6,10,13H,4-5,7H2,1H3,(H,17,20)(H,18,21)/t10-,13-/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)[C@@H](C(C)[C@@H](C(=O)C)C(=O)O[C@@H]2C[C@@H](CC[C@@H]2C(C)C)C)C(=O)C)C(C)C
InChI: InChI=1S/C30H50O6/c1-16(2)23-12-10-18(5)14-25(23)35-29(33)27(21(8)31)20(7)28(22(9)32)30(34)36-26-15-19(6)11-13-24(26)17(3)4/h16-20,23-28H,10-15H2,1-9H3/t18-,19-,23-,24-,25-,26-,27+,28+/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O[C@H]([C@]2(O1)C=O)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C=C)C
InChI: InChI=1S/C26H32O5Si/c1-7-21-22-26(18-27,31-25(5,6)29-22)23(28-21)30-32(24(2,3)4,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h7-18,21-23H,1H2,2-6H3/t21-,22-,23-,26-/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=C(C=C7OC)O)OC)C(=O)N(C5=O)C8=CC(=C(C(=C8)[N+](=O)[O-])N(C)C)[N+](=O)[O-]
InChI: InChI=1S/C43H40N6O11/c1-22-11-13-24(14-12-22)44-47-40(52)30-21-29-27(37(36-33(59-4)19-26(50)20-34(36)60-5)43(30,42(47)54)23-9-7-6-8-10-23)15-16-28-35(29)41(53)46(39(28)51)25-17-31(48(55)56)38(45(2)3)32(18-25)49(57)58/h6-15,17-20,28-30,35,37,44,50H,16,21H2,1-5H3/t28-,29+,30-,35-,37+,43+/m0/s1
SMILES: C1CC2=C(C=CC(=C2)Br)C3=C1C=C(C=C3)C(=O)N4CCN[C@@H]([C@@H]4C(=O)O)C(=O)O
InChI: InChI=1S/C21H19BrN2O5/c22-14-4-6-16-12(10-14)2-1-11-9-13(3-5-15(11)16)19(25)24-8-7-23-17(20(26)27)18(24)21(28)29/h3-6,9-10,17-18,23H,1-2,7-8H2,(H,26,27)(H,28,29)/t17-,18+/m0/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC=C(C=C5)O)C)C6=CC(=NN6C)C7=C(C8=C(S7)C=CC(=C8)Cl)C
InChI: InChI=1S/C36H33ClN4O5S/c1-5-40-32(43)22-12-11-21-24(29(22)34(40)45)15-25-33(44)41(35(46)36(25,3)30(21)18-6-9-20(42)10-7-18)28-16-26(38-39(28)4)31-17(2)23-14-19(37)8-13-27(23)47-31/h6-11,13-14,16,22,24-25,29-30,42H,5,12,15H2,1-4H3/t22-,24+,25-,29-,30-,36+/m0/s1
SMILES: C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1OC(=O)NCCC3=CC=CC=C3
InChI: InChI=1S/C19H27NO2/c1-13-16-11-15(19(16,2)3)12-17(13)22-18(21)20-10-9-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3,(H,20,21)/t13-,15+,16-,17-/m0/s1
SMILES: CC1=C2[C@@H]3[C@@H](CC[C@]2(C=CC1=O)C)[C@@H](C(=O)O3)CN4CCN(CC4)C5=CC=C(C=C5)OC
InChI: InChI=1S/C26H32N2O4/c1-17-22(29)9-11-26(2)10-8-20-21(25(30)32-24(20)23(17)26)16-27-12-14-28(15-13-27)18-4-6-19(31-3)7-5-18/h4-7,9,11,20-21,24H,8,10,12-16H2,1-3H3/t20-,21-,24-,26-/m0/s1
SMILES: C[C@H]1CN(CC[C@@]1(C2=CC(=CC=C2)OC(C)C)OC(=O)OCC(C)C)C
InChI: InChI=1S/C21H33NO4/c1-15(2)14-24-20(23)26-21(10-11-22(6)13-17(21)5)18-8-7-9-19(12-18)25-16(3)4/h7-9,12,15-17H,10-11,13-14H2,1-6H3/t17-,21+/m0/s1
SMILES: C[C@H](CCC(=C)[C@H](C)CO)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O
InChI: InChI=1S/C28H48O5/c1-16(18(3)15-29)6-7-17(2)20-13-22(31)25-27(20,5)11-9-24-26(4)10-8-19(30)12-21(26)23(32)14-28(24,25)33/h17-25,29-33H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21?,22-,23+,24-,25-,26+,27-,28+/m1/s1
SMILES: CCOC(=O)/C=C\1/[C@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C38H40O7/c1-2-41-35(39)23-33-36(42-25-30-17-9-4-10-18-30)38(44-27-32-21-13-6-14-22-32)37(43-26-31-19-11-5-12-20-31)34(45-33)28-40-24-29-15-7-3-8-16-29/h3-23,34,36-38H,2,24-28H2,1H3/b33-23-/t34-,36-,37-,38-/m1/s1
SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]
InChI: InChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12?,13-,14-,15+,16+,17-;/m1./s1
SMILES: C[C@@H]1[C@@H]2C=C[C@@](O2)([C@@H](C1=O)C)OC(=O)C(C)(C)C
InChI: InChI=1S/C14H20O4/c1-8-10-6-7-14(17-10,9(2)11(8)15)18-12(16)13(3,4)5/h6-10H,1-5H3/t8-,9-,10+,14+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=CC6=CC=CC=C65)O)C(=O)N(C4=O)CCCCCC(=O)O)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C37H36N2O7/c1-37-27(34(44)39(36(37)46)22-11-4-2-5-12-22)20-26-24(32(37)31-23-13-8-7-10-21(23)15-18-28(31)40)16-17-25-30(26)35(45)38(33(25)43)19-9-3-6-14-29(41)42/h2,4-5,7-8,10-13,15-16,18,25-27,30,32,40H,3,6,9,14,17,19-20H2,1H3,(H,41,42)/t25-,26+,27-,30-,32+,37+/m0/s1
SMILES: CCCNC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@H]([C@H]2CC(=O)NCC3=CC4=C(C=C3)OCO4)O)C
InChI: InChI=1S/C27H40N2O7/c1-4-11-28-25(33)36-23-9-10-26(2)18(19(31)6-8-22(26)27(23,3)15-30)13-24(32)29-14-17-5-7-20-21(12-17)35-16-34-20/h5,7,12,18-19,22-23,30-31H,4,6,8-11,13-16H2,1-3H3,(H,28,33)(H,29,32)/t18-,19-,22+,23-,26+,27+/m1/s1
SMILES: CCCCNC[C@@H](COC1=CC=C(C=C1)[C@H]2[C@@H](C(OC3=C2C=CC(=C3)OC)(C)C)C4=CC=CC=C4)O
InChI: InChI=1S/C31H39NO4/c1-5-6-18-32-20-24(33)21-35-25-14-12-22(13-15-25)29-27-17-16-26(34-4)19-28(27)36-31(2,3)30(29)23-10-8-7-9-11-23/h7-17,19,24,29-30,32-33H,5-6,18,20-21H2,1-4H3/t24-,29+,30-/m0/s1
SMILES: C[C@@H](C(=O)O[C@H](C)C(=O)NC1=CC=C(C=C1)C(=O)C)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C22H24N2O6/c1-12(24-20(27)17-6-4-5-7-18(17)21(24)28)22(29)30-14(3)19(26)23-16-10-8-15(9-11-16)13(2)25/h4-5,8-12,14,17-18H,6-7H2,1-3H3,(H,23,26)/t12-,14+,17-,18+/m0/s1
SMILES: CC1(OC[C@@H]([C@H](O1)CN2C[C@H]([C@H](C[C@H]2COCC3=CC=CC=C3)O)O)OS(=O)(=O)O)C
InChI: InChI=1S/C20H31NO9S/c1-20(2)28-13-19(30-31(24,25)26)18(29-20)10-21-9-17(23)16(22)8-15(21)12-27-11-14-6-4-3-5-7-14/h3-7,15-19,22-23H,8-13H2,1-2H3,(H,24,25,26)/t15-,16-,17+,18+,19-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C(=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)COC(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)OC(O2)(C)C
InChI: InChI=1S/C51H61N5O8Si/c1-32(2)65(33(3)4,34(5)6)61-29-41-44-45(64-50(7,8)63-44)49(62-41)56-42(54-43-46(52-31-53-47(43)56)55-48(57)35-17-13-11-14-18-35)30-60-51(36-19-15-12-16-20-36,37-21-25-39(58-9)26-22-37)38-23-27-40(59-10)28-24-38/h11-28,31-34,41,44-45,49H,29-30H2,1-10H3,(H,52,53,55,57)/t41-,44-,45-,49-/m1/s1
SMILES: C[C@@]12CO[C@H](O[C@H]1C[C@@H]3[C@@H](O2)C[C@@]4([C@@H](O3)C[C@H]([C@@H](O4)CC=C)O)OC)C5=CC=CC=C5
InChI: InChI=1S/C24H32O7/c1-4-8-17-16(25)11-21-24(26-3,31-17)13-19-18(28-21)12-20-23(2,30-19)14-27-22(29-20)15-9-6-5-7-10-15/h4-7,9-10,16-22,25H,1,8,11-14H2,2-3H3/t16-,17+,18-,19+,20+,21+,22-,23-,24-/m1/s1
SMILES: C1CO[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)Cl)C4=CC=CO4
InChI: InChI=1S/C15H14ClNO2/c16-9-3-4-12-11(8-9)15-10(5-7-19-15)14(17-12)13-2-1-6-18-13/h1-4,6,8,10,14-15,17H,5,7H2/t10-,14-,15-/m1/s1
SMILES: CC(=O)C1=CNC(=C1)C(=O)OCC(=O)N2CCC[C@@H]3[C@H]2CCCC3
InChI: InChI=1S/C18H24N2O4/c1-12(21)14-9-15(19-10-14)18(23)24-11-17(22)20-8-4-6-13-5-2-3-7-16(13)20/h9-10,13,16,19H,2-8,11H2,1H3/t13-,16-/m1/s1
SMILES: CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)OC)OC)F
InChI: InChI=1S/C21H29FN3O8P/c1-13-11-25(21(28)23-19(13)26)18-10-15(22)17(33-18)12-32-34(29,31-3)24-16(20(27)30-2)9-14-7-5-4-6-8-14/h4-8,13,15-18H,9-12H2,1-3H3,(H,24,29)(H,23,26,28)/t13?,15-,16-,17+,18+,34?/m0/s1
SMILES: CCN1C(=O)[C@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2C3=CC=CC=C3C)(C)C(=O)OC
InChI: InChI=1S/C18H22N2O4/c1-5-20-15(21)12-13(16(20)22)18(3,17(23)24-4)19-14(12)11-9-7-6-8-10(11)2/h6-9,12-14,19H,5H2,1-4H3/p+1/t12-,13-,14-,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)NC(=O)C4=NC5=CC=CC=C5N=C4)CSC6=NC=CN6C
InChI: InChI=1S/C32H31N5O4S/c1-20-28(19-42-32-33-15-16-37(32)2)40-31(41-29(20)22-9-7-21(18-38)8-10-22)23-11-13-24(14-12-23)35-30(39)27-17-34-25-5-3-4-6-26(25)36-27/h3-17,20,28-29,31,38H,18-19H2,1-2H3,(H,35,39)/t20-,28+,29+,31+/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)Br)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C12H17BrO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3/t5-,9+,10+,11-,12+/m1/s1
SMILES: CC[C@H]1C(=O)O[C@@H]2[C@H]3CC[C@@](C2=N1)(C3(C)C)C
InChI: InChI=1S/C14H21NO2/c1-5-9-12(16)17-10-8-6-7-14(4,11(10)15-9)13(8,2)3/h8-10H,5-7H2,1-4H3/t8-,9+,10-,14+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@H]([C@](O2)(CN3)COS(=O)(=O)C)OCC4=CC=CC=C4
InChI: InChI=1S/C19H23N3O7S/c1-12-8-22(18(24)21-16(12)23)17-14-15(27-9-13-6-4-3-5-7-13)19(29-17,10-20-14)11-28-30(2,25)26/h3-8,14-15,17,20H,9-11H2,1-2H3,(H,21,23,24)/t14-,15+,17+,19-/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI: InChI=1S/C30H58O31S8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-62-30-28(61-69(49,50)51)25(58-66(40,41)42)23(21(55-30)19-52-63(31,32)33)56-29-27(60-68(46,47)48)26(59-67(43,44)45)24(57-65(37,38)39)22(54-29)20-53-64(34,35)36/h21-30H,2-20H2,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t21-,22-,23-,24+,25+,26+,27-,28-,29+,30+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C21H33N3O3S/c1-16-7-9-19(10-8-16)28(26,27)24-13-11-23(12-14-24)15-21(25)22-20-6-4-5-17(2)18(20)3/h7-10,17-18,20H,4-6,11-15H2,1-3H3,(H,22,25)/p+1/t17-,18+,20+/m1/s1
SMILES: C1CC(=O)N[C@@H]([C@@H]1[N+](=O)[O-])C2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C11H10Cl2N2O3/c12-6-1-2-7(8(13)5-6)11-9(15(17)18)3-4-10(16)14-11/h1-2,5,9,11H,3-4H2,(H,14,16)/t9-,11-/m1/s1
SMILES: CC1=C(C=CS1)CC[C@H](/C=C/[C@@H]2[C@H](C[C@H]([C@H]2C/C=C\CCCC(=O)O)OC3CCCCO3)OC4CCCCO4)OC5CCCCO5
InChI: InChI=1S/C37H56O8S/c1-27-28(21-25-46-27)17-18-29(43-35-14-6-9-22-40-35)19-20-31-30(12-4-2-3-5-13-34(38)39)32(44-36-15-7-10-23-41-36)26-33(31)45-37-16-8-11-24-42-37/h2,4,19-21,25,29-33,35-37H,3,5-18,22-24,26H2,1H3,(H,38,39)/b4-2-,20-19+/t29-,30+,31+,32-,33+,35?,36?,37?/m1/s1
SMILES: CC1=CC(=C2C(=C1)OCCCO2)C(=O)NC[C@H]3CCN(C[C@@H]3O)CCCOC4=CC=CC=C4C(=O)O
InChI: InChI=1S/C27H34N2O7/c1-18-14-21(25-24(15-18)35-12-5-13-36-25)26(31)28-16-19-8-10-29(17-22(19)30)9-4-11-34-23-7-3-2-6-20(23)27(32)33/h2-3,6-7,14-15,19,22,30H,4-5,8-13,16-17H2,1H3,(H,28,31)(H,32,33)/t19-,22+/m1/s1
SMILES: CO[C@@H]1C[C@H]2[C@@H](C[C@@]3([C@H]2[C@H](O1)OC3)O)OC(=O)C4=CC=C(C=C4)O
InChI: InChI=1S/C17H20O7/c1-21-13-6-11-12(7-17(20)8-22-16(24-13)14(11)17)23-15(19)9-2-4-10(18)5-3-9/h2-5,11-14,16,18,20H,6-8H2,1H3/t11-,12+,13-,14+,16-,17+/m0/s1
SMILES: C/C(=N\O)/[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=C/C(=N/O)/CC[C@]34C)C
InChI: InChI=1S/C21H30N2O3/c1-12(22-25)16-6-7-17-15-5-4-13-10-14(23-26)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19,25-26H,4-9,11H2,1-3H3/b22-12+,23-14+/t15-,16+,17-,19+,20-,21+/m0/s1
SMILES: CCC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1C3=CC=C(C=C3)C)CN2C
InChI: InChI=1S/C19H27NO/c1-4-18(21)19-16(15-8-5-13(2)6-9-15)11-14-7-10-17(19)20(3)12-14/h5-6,8-9,14,16-17,19H,4,7,10-12H2,1-3H3/t14-,16+,17+,19+/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)NC5=CC=C(C=C5)OC6=CC=CC=C6)CSC7=NN=NN7C8=CC=CC=C8
InChI: InChI=1S/C46H42N6O5S/c1-31-42(30-58-46-49-50-51-52(46)38-11-4-2-5-12-38)56-44(57-43(31)34-18-16-32(29-53)17-19-34)35-22-20-33(21-23-35)41-15-9-8-10-36(41)28-47-45(54)48-37-24-26-40(27-25-37)55-39-13-6-3-7-14-39/h2-27,31,42-44,53H,28-30H2,1H3,(H2,47,48,54)/t31-,42+,43+,44+/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)O)N=C(S3)C4=CSC=C4)(C)CO)O
InChI: InChI=1S/C20H25NO4S2/c1-19-5-3-15(23)20(2,10-22)14(19)8-13-17(12(19)7-16(24)25)21-18(27-13)11-4-6-26-9-11/h4,6,9,12,14-15,22-23H,3,5,7-8,10H2,1-2H3,(H,24,25)/t12-,14+,15-,19+,20+/m1/s1