EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[NH+]1CC=C2[C@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=C(C(=CC=C3)OC)OC
InChI: InChI=1S/C21H21N5O2/c1-26-8-7-13-15(9-22)20(25)21(11-23,12-24)18(16(13)10-26)14-5-4-6-17(27-2)19(14)28-3/h4-7,15-16,18,25H,8,10H2,1-3H3/p+1/t15?,16-,18+/m0/s1
SMILES: C[C@H]1[C@@H]2CCC3[C@@]4(CCC([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)C(C)CCC(=C)C(C)C)C
InChI: InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21?,22-,23?,24-,25-,26?,27+,28-,29+,30-/m0/s1
SMILES: CCOC1=CC=CC=C1[C@H]2[C@H]3CCCC[C@]3(CCN2C(=O)/C=C/C4=CC(=C(C=C4)OC)OC)O
InChI: InChI=1S/C28H35NO5/c1-4-34-23-11-6-5-9-21(23)27-22-10-7-8-16-28(22,31)17-18-29(27)26(30)15-13-20-12-14-24(32-2)25(19-20)33-3/h5-6,9,11-15,19,22,27,31H,4,7-8,10,16-18H2,1-3H3/b15-13+/t22-,27+,28-/m1/s1
SMILES: C1CN(CCN1CC(CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)O)C4=CC=CC=N4
InChI: InChI=1S/C20H26N4O3/c25-15(14-24-19(26)16-5-1-2-6-17(16)20(24)27)13-22-9-11-23(12-10-22)18-7-3-4-8-21-18/h1-4,7-8,15-17,25H,5-6,9-14H2/t15?,16-,17+
SMILES: C1C2CC3CC1CC(C2)C3S(=O)(=O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C44H50O7S/c45-52(46,43-37-22-35-21-36(24-37)25-38(43)23-35)44-42(50-29-34-19-11-4-12-20-34)41(49-28-33-17-9-3-10-18-33)40(48-27-32-15-7-2-8-16-32)39(51-44)30-47-26-31-13-5-1-6-14-31/h1-20,35-44H,21-30H2/t35?,36?,37?,38?,39-,40-,41+,42-,43?,44-/m1/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=N\OCC(=O)O)/C4=CSC(=N4)N)CCl
InChI: InChI=1S/C23H22ClN5O8S2/c1-35-13-4-2-11(3-5-13)7-36-22(34)18-12(6-24)9-38-21-17(20(33)29(18)21)27-19(32)16(28-37-8-15(30)31)14-10-39-23(25)26-14/h2-5,10,17,21H,6-9H2,1H3,(H2,25,26)(H,27,32)(H,30,31)/b28-16-/t17-,21-/m1/s1
SMILES: CC12[C@@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)NC(=O)C6=CN=CC=C6
InChI: InChI=1S/C25H19N3O3/c1-25-17-10-4-2-8-15(17)19(16-9-3-5-11-18(16)25)20-21(25)24(31)28(23(20)30)27-22(29)14-7-6-12-26-13-14/h2-13,19-21H,1H3,(H,27,29)/t19?,20-,21+,25?/m0/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)C2=C(N(C(=O)N(C2=O)C)CC(C)C)N
InChI: InChI=1S/C16H23N3O5/c1-8(2)6-19-13(17)12(14(21)18(4)16(19)23)11(20)7-24-15(22)10-5-9(10)3/h8-10H,5-7,17H2,1-4H3/t9-,10-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)C2=CC=CC(=C2C)C
InChI: InChI=1S/C19H27NO3/c1-12-7-5-9-16(14(12)3)19(22)23-11-18(21)20-17-10-6-8-13(2)15(17)4/h5,7,9,13,15,17H,6,8,10-11H2,1-4H3,(H,20,21)/t13-,15+,17-/m1/s1
SMILES: CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C#N)N(CC#N)C3=CC=CC=C3)O)C
InChI: InChI=1S/C20H19N3O2/c1-20(2)19(24)18(16-12-14(13-22)8-9-17(16)25-20)23(11-10-21)15-6-4-3-5-7-15/h3-9,12,18-19,24H,11H2,1-2H3/t18-,19+/m0/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@]3(NC(=O)CC4=CC=CS4)OC)COC(=O)N
InChI: InChI=1S/C24H25N3O8S2/c1-32-16-7-5-14(6-8-16)11-34-20(29)19-15(12-35-23(25)31)13-37-22-24(33-2,21(30)27(19)22)26-18(28)10-17-4-3-9-36-17/h3-9,22H,10-13H2,1-2H3,(H2,25,31)(H,26,28)/t22-,24+/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC4=NC=CC(=N4)C5=CC=CC=C5
InChI: InChI=1S/C27H30N4O4/c1-27(2,3)18-9-11-19(12-10-18)29-26(32)35-22-16-34-23-21(15-33-24(22)23)31-25-28-14-13-20(30-25)17-7-5-4-6-8-17/h4-14,21-24H,15-16H2,1-3H3,(H,29,32)(H,28,30,31)/t21-,22+,23+,24+/m0/s1
SMILES: C1CC[C@H]([C@H](C1)C(=O)NCC2=CC(=C(C=C2)Cl)Cl)C(=O)O
InChI: InChI=1S/C15H17Cl2NO3/c16-12-6-5-9(7-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h5-7,10-11H,1-4,8H2,(H,18,19)(H,20,21)/t10-,11+/m0/s1
SMILES: C[C@@H](C(=O)O[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C18H26N2O7S/c1-10(20-16(22)13-5-3-4-6-14(13)17(20)23)18(24)27-11(2)15(21)19-12-7-8-28(25,26)9-12/h10-14H,3-9H2,1-2H3,(H,19,21)/t10-,11-,12+,13-,14+/m0/s1
SMILES: C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)N/C=C(\C3=CC=NC=C3)/OC(=O)C(Cl)(Cl)Cl)/C)[C@H](C)O
InChI: InChI=1S/C26H33Cl3N2O8/c1-13(8-18-23(35)22(34)17(12-37-18)10-19-24(38-19)14(2)15(3)32)9-21(33)31-11-20(16-4-6-30-7-5-16)39-25(36)26(27,28)29/h4-7,9,11,14-15,17-19,22-24,32,34-35H,8,10,12H2,1-3H3,(H,31,33)/b13-9+,20-11+/t14-,15-,17-,18-,19-,22+,23-,24-/m0/s1
SMILES: C1=C(C(=N)N=C2N1[C@H]3[C@@H]([C@H](O2)[C@H](O3)CO)O)Br.Cl
InChI: InChI=1S/C9H10BrN3O4.ClH/c10-3-1-13-8-5(15)6(4(2-14)16-8)17-9(13)12-7(3)11;/h1,4-6,8,11,14-15H,2H2;1H/t4-,5-,6-,8-;/m1./s1
SMILES: CC1=CC(=O)[C@@H]2CC=C([C@@H]([C@@]2(C1=O)C)C3=CC=C(C=C3)O)C=C
InChI: InChI=1S/C20H20O3/c1-4-13-7-10-16-17(22)11-12(2)19(23)20(16,3)18(13)14-5-8-15(21)9-6-14/h4-9,11,16,18,21H,1,10H2,2-3H3/t16-,18+,20+/m0/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=CC(=C5)OC)O)C(=O)N(C4=O)C(=O)N
InChI: InChI=1S/C25H22N2O7/c1-10-7-18(29)21-16(22(10)30)9-14-12(19(21)15-8-11(34-2)3-6-17(15)28)4-5-13-20(14)24(32)27(23(13)31)25(26)33/h3-4,6-8,13-14,19-20,28H,5,9H2,1-2H3,(H2,26,33)/t13-,14+,19+,20-/m0/s1
SMILES: C1CCC2=NN([C@@H]([C@H]2C1)NNC(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C21H22N4O2/c26-20(15-9-3-1-4-10-15)23-22-19-17-13-7-8-14-18(17)24-25(19)21(27)16-11-5-2-6-12-16/h1-6,9-12,17,19,22H,7-8,13-14H2,(H,23,26)/t17-,19-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@@H]2[C@H](NC(=O)N[C@]2(C(F)(F)F)O)C3=CC=C(C=C3)OC(F)F
InChI: InChI=1S/C19H15F5N2O4/c20-16(21)30-12-8-6-10(7-9-12)14-13(15(27)11-4-2-1-3-5-11)18(29,19(22,23)24)26-17(28)25-14/h1-9,13-14,16,29H,(H2,25,26,28)/t13-,14+,18-/m0/s1
SMILES: C[C@]12[C@@H]3CCC([C@]14[C@H]5[C@H](O5)[C@]([C@H]2[C@H](O3)O4)(C)O)(C)C
InChI: InChI=1S/C15H22O4/c1-12(2)6-5-7-13(3)8-11(17-7)19-15(12,13)10-9(18-10)14(8,4)16/h7-11,16H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,13+,14+,15+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](OC(=O)[C@@H]2O1)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C
InChI: InChI=1S/C24H30O5Si/c1-23(2,3)30(17-12-8-6-9-13-17,18-14-10-7-11-15-18)26-16-19-20-21(22(25)27-19)29-24(4,5)28-20/h6-15,19-21H,16H2,1-5H3/t19-,20-,21-/m1/s1
SMILES: CC1(O[C@H]([C@@](O1)(C#C[Si](C)(C)C)C(=O)OC(C)(C)C)C2=CC=C(C=C2)OC)C
InChI: InChI=1S/C22H32O5Si/c1-20(2,3)26-19(23)22(14-15-28(7,8)9)18(25-21(4,5)27-22)16-10-12-17(24-6)13-11-16/h10-13,18H,1-9H3/t18-,22-/m0/s1
SMILES: CC(C)(C)N1C[C@H](CC1C(=O)NC[C@H](C[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)OC6=CC=CC=C6
InChI: InChI=1S/C40H47N3O5/c1-40(2,3)43-25-33(48-32-14-5-4-6-15-32)23-35(43)39(47)41-24-31(44)21-30(20-26-17-18-27-11-7-8-12-28(27)19-26)38(46)42-37-34-16-10-9-13-29(34)22-36(37)45/h4-19,30-31,33,35-37,44-45H,20-25H2,1-3H3,(H,41,47)(H,42,46)/t30-,31+,33+,35?,36-,37+/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@]4([C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)O)C)OC1
InChI: InChI=1S/C29H44O6/c1-16-8-11-29(33-15-16)17(2)25-23(35-29)14-28(32)21-7-6-19-12-20(34-18(3)30)9-10-26(19,4)22(21)13-24(31)27(25,28)5/h16-17,19-23,25,32H,6-15H2,1-5H3/t16-,17+,19+,20+,21-,22+,23+,25+,26+,27-,28+,29-/m1/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCC=C)CCCCO)CCCCO)OCC=C)N(C)C(=O)NCC5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C44H59N3O9/c1-7-21-51-31-16-18-36-34(25-31)40-32(14-10-12-20-49)30(13-9-11-19-48)24-33-35(46-56-43(3,4)5)26-39(44(55-36,41(33)40)54-22-8-2)47(6)42(50)45-27-29-15-17-37-38(23-29)53-28-52-37/h7-8,15-18,23-25,30,32,39-41,48-49H,1-2,9-14,19-22,26-28H2,3-6H3,(H,45,50)/t30-,32+,39-,40+,41+,44+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)CCC(=O)O)CSC4=CC=CC=C4C(=O)O
InChI: InChI=1S/C30H31NO8S/c1-18-24(17-40-25-8-3-2-7-23(25)29(36)37)38-30(39-28(18)20-11-9-19(16-32)10-12-20)21-5-4-6-22(15-21)31-26(33)13-14-27(34)35/h2-12,15,18,24,28,30,32H,13-14,16-17H2,1H3,(H,31,33)(H,34,35)(H,36,37)/t18-,24+,28+,30+/m1/s1
SMILES: CS(=O)(=O)N(CC1=CC=CC=C1)C2=CC=CC=C2C(=O)N[C@H]3C[C@@H]4CC[C@H]3C4
InChI: InChI=1S/C22H26N2O3S/c1-28(26,27)24(15-16-7-3-2-4-8-16)21-10-6-5-9-19(21)22(25)23-20-14-17-11-12-18(20)13-17/h2-10,17-18,20H,11-15H2,1H3,(H,23,25)/t17-,18+,20+/m1/s1
SMILES: C(COP(=O)(O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OP(=O)(O)O)OP(=O)(O)O)O
InChI: InChI=1S/C8H19O16P3/c9-3-4-6(23-26(14,15)16)7(24-27(17,18)19)5(10)8(22-4)20-1-2-21-25(11,12)13/h4-10H,1-3H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t4-,5-,6-,7-,8+/m1/s1
SMILES: COC([C@@H]1C=C[C@H]2[C@H](C[C@@H]1N2C(=O)OC)C(=O)ON3C=CC=CC3=S)OC
InChI: InChI=1S/C18H22N2O6S/c1-23-17(24-2)11-7-8-13-12(10-14(11)20(13)18(22)25-3)16(21)26-19-9-5-4-6-15(19)27/h4-9,11-14,17H,10H2,1-3H3/t11-,12+,13+,14+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C3N=CN=C4Cl)CO)O
InChI: InChI=1S/C17H15ClN4O5/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(12(24)10(6-23)26-16)27-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2/t10-,12-,13-,16-/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]2[C@@H](C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@](C[C@@H](O3)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N5CCCC5)O)C)C)C)O)(C)O
InChI: InChI=1S/C39H69NO11/c1-12-28-39(10,44)33(42)24(5)31-21(2)18-38(9,51-31)34(50-36-30(41)27(17-22(3)47-36)40-15-13-14-16-40)25(6)32(26(7)35(43)48-28)49-29-20-37(8,45-11)19-23(4)46-29/h21-34,36,41-42,44H,12-20H2,1-11H3/t21-,22-,23+,24+,25+,26-,27+,28-,29+,30-,31-,32+,33-,34-,36+,37+,38-,39-/m1/s1
SMILES: CC1=C(C[C@@H]([C@@H](C1)C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4O3)C(=O)O)C
InChI: InChI=1S/C22H21NO4/c1-12-9-17(18(22(25)26)10-13(12)2)21(24)23-14-7-8-16-15-5-3-4-6-19(15)27-20(16)11-14/h3-8,11,17-18H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t17-,18+/m1/s1
SMILES: CC1=C(C[C@@H]([C@@H](C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC(C)C)C(=O)[O-])C
InChI: InChI=1S/C22H29NO5S/c1-11(2)28-22(27)18-14-7-5-6-8-17(14)29-20(18)23-19(24)15-9-12(3)13(4)10-16(15)21(25)26/h11,15-16H,5-10H2,1-4H3,(H,23,24)(H,25,26)/p-1/t15-,16+/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)/C=C/2\CCC[C@@H]3C2=NN([C@H]3C4=CC=C(C=C4)N(C)C)C(=O)CCC(=O)[O-]
InChI: InChI=1S/C28H34N4O3/c1-30(2)22-12-8-19(9-13-22)18-21-6-5-7-24-27(21)29-32(25(33)16-17-26(34)35)28(24)20-10-14-23(15-11-20)31(3)4/h8-15,18,24,28H,5-7,16-17H2,1-4H3,(H,34,35)/p-1/b21-18+/t24-,28+/m1/s1
SMILES: CCOC(=O)C[C@@H](C[C@H](CN=[N+]=[N-])O[Si](C)(C)C(C)(C)C)N1[C@H]([C@H](OC1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C29H40N4O5Si/c1-7-36-25(34)19-23(18-24(20-31-32-30)38-39(5,6)29(2,3)4)33-26(21-14-10-8-11-15-21)27(37-28(33)35)22-16-12-9-13-17-22/h8-17,23-24,26-27H,7,18-20H2,1-6H3/t23-,24-,26+,27-/m1/s1
SMILES: C[C@]12CC[C@@H](C([C@@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)O)(C)C)O
InChI: InChI=1S/C30H50O4/c1-25(2)12-13-30(17-31)19(14-25)18-8-9-21-27(5)11-10-22(33)26(3,4)24(27)20(32)15-29(21,7)28(18,6)16-23(30)34/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1
SMILES: CC[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C/C[C@@H](/C=C(/CC/C=C/C3=O)\C)C)C=C1C)[C@H](C)C4=CNC5=CC=CC=C54
InChI: InChI=1S/C34H42N2O2/c1-6-26-23(4)19-25-14-11-13-22(3)18-21(2)12-7-10-17-30(37)34(25)31(26)32(36-33(34)38)24(5)28-20-35-29-16-9-8-15-27(28)29/h8-11,14-20,22,24-26,31-32,35H,6-7,12-13H2,1-5H3,(H,36,38)/b14-11+,17-10+,21-18+/t22-,24+,25-,26+,31-,32-,34+/m0/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@H](NC3=CC=CC=C23)C4=CC=CC=C4F
InChI: InChI=1S/C18H16FN/c19-16-10-3-1-7-15(16)18-14-9-5-8-12(14)13-6-2-4-11-17(13)20-18/h1-8,10-12,14,18,20H,9H2/t12-,14+,18-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)CCl)OCC4=CC=CC=C4
InChI: InChI=1S/C28H27ClO6S/c1-19-24(32-18-20-11-5-2-6-12-20)25(34-23(30)17-29)26(35-27(31)21-13-7-3-8-14-21)28(33-19)36-22-15-9-4-10-16-22/h2-16,19,24-26,28H,17-18H2,1H3/t19-,24-,25+,26+,28-/m0/s1
SMILES: CC1(C[C@@H]2CC(=O)C([C@@]2([C@H]1OCC3=CC=CC=C3)SC)(C)SC)C
InChI: InChI=1S/C20H28O2S2/c1-18(2)12-15-11-16(21)19(3,23-4)20(15,24-5)17(18)22-13-14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3/t15-,17-,19?,20+/m0/s1
SMILES: C1[C@H]([C@H]([C@H](N1C(=O)OCC2=CC=CC=C2)[C@@H](CO)N)O)O
InChI: InChI=1S/C14H20N2O5/c15-10(7-17)12-13(19)11(18)6-16(12)14(20)21-8-9-4-2-1-3-5-9/h1-5,10-13,17-19H,6-8,15H2/t10-,11-,12-,13-/m1/s1
SMILES: C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(CC[C@@H](C6)O)C)O)C)C)C)OC1
InChI: InChI=1S/C28H46O4/c1-16-6-11-28(31-15-16)18(3)24-23(32-28)13-22-20-12-17(2)27(30)14-19(29)7-10-26(27,5)21(20)8-9-25(22,24)4/h16-24,29-30H,6-15H2,1-5H3/t16-,17-,18+,19+,20-,21+,22+,23+,24+,25+,26-,27+,28?/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C(=O)NC(=O)C(=N2)C=CBr)CO)O
InChI: InChI=1S/C10H12BrN3O5/c11-2-1-5-9(17)12-10(18)14(13-5)8-3-6(16)7(4-15)19-8/h1-2,6-8,15-16H,3-4H2,(H,12,17,18)/t6-,7+,8+/m0/s1
SMILES: C/C(=C\C1=CSC(=N1)N)/C(=N/OC)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O
InChI: InChI=1S/C19H21N5O7S2/c1-8(4-11-7-33-19(20)21-11)12(23-30-3)15(26)22-13-16(27)24-14(18(28)29)10(5-31-9(2)25)6-32-17(13)24/h4,7,13,17H,5-6H2,1-3H3,(H2,20,21)(H,22,26)(H,28,29)/b8-4+,23-12-/t13-,17-/m1/s1
SMILES: CC1([C@@H](C[C@H]2[C@H](O[C@@H]1O2)C(=O)O)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C15H28O5Si/c1-14(2,3)21(6,7)20-10-8-9-11(12(16)17)19-13(18-9)15(10,4)5/h9-11,13H,8H2,1-7H3,(H,16,17)/t9-,10+,11-,13-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCCC2=O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)N
InChI: InChI=1S/C20H27NO5S/c1-20-9-8-13-14(16(20)4-3-5-19(20)22)7-6-12-10-18(26-27(21,23)24)17(25-2)11-15(12)13/h10-11,13-14,16H,3-9H2,1-2H3,(H2,21,23,24)/t13-,14+,16-,20-/m0/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@]23[C@H]4[C@@H]([C@@H]([NH2+]3)CC5=CC=CC=C5)C(=O)NC4=O)Cl
InChI: InChI=1S/C21H18ClN3O3/c1-10-13(22)8-7-12-17(10)23-20(28)21(12)16-15(18(26)24-19(16)27)14(25-21)9-11-5-3-2-4-6-11/h2-8,14-16,25H,9H2,1H3,(H,23,28)(H,24,26,27)/p+1/t14-,15+,16-,21+/m0/s1
SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2C/C=C\I)C[C@@H]1C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H21ClINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2-/t14-,15+,16+,17-/m0/s1
SMILES: CCCC[C@H]1[C@@H](OC(=O)C1=C)C[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H](C4=C)O)C)O)C
InChI: InChI=1S/C32H48O4/c1-7-8-11-25-21(4)31(35)36-29(25)17-19(2)26-14-15-27-23(10-9-16-32(26,27)6)12-13-24-18-28(33)22(5)30(34)20(24)3/h12-13,19,22,25-30,33-34H,3-4,7-11,14-18H2,1-2,5-6H3/b23-12+,24-13-/t19-,22+,25-,26-,27+,28-,29+,30-,32-/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O[C@H]4[C@@H]([C@H](OC([C@@H]4O)O)CO)O)CO)O)CO)O)O)O)O)O
InChI: InChI=1S/C24H42O21/c25-1-5-9(29)13(33)14(34)22(40-5)44-19-11(31)7(3-27)42-24(16(19)36)45-20-12(32)8(4-28)41-23(17(20)37)43-18-10(30)6(2-26)39-21(38)15(18)35/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20+,21?,22+,23?,24+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@]5([C@]2(C(=O)C(=C(C5=O)Cl)Cl)Cl)Cl)C)O
InChI: InChI=1S/C23H19Cl4N3O6/c1-3-36-14-8-10(4-5-13(14)31)15-11-6-7-29-20(34)28(2)21(35)30(29)12(11)9-22(26)18(32)16(24)17(25)19(33)23(15,22)27/h4-6,8,12,15,31H,3,7,9H2,1-2H3/t12-,15+,22-,23+/m1/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCCSC5=CC=CC=C5)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)CCC6CCCC6
InChI: InChI=1S/C51H74N2O9S/c1-5-29-60-51-46(53(25-30-58-31-28-56)47(57)24-21-37-15-9-10-16-37)36-44(52-62-50(2,3)4)42-34-38(17-11-13-26-54)41(20-12-14-27-55)48(49(42)51)43-35-39(22-23-45(43)61-51)59-32-33-63-40-18-7-6-8-19-40/h5-8,18-19,22-23,34-35,37-38,41,46,48-49,54-56H,1,9-17,20-21,24-33,36H2,2-4H3/t38-,41+,46-,48+,49+,51+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=CC=C5)O)C(=O)N(C4=O)C(=O)OC)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C29H26N2O7/c1-29-21(25(34)30(27(29)36)16-8-4-3-5-9-16)14-20-18(23(29)15-7-6-10-17(32)13-15)11-12-19-22(20)26(35)31(24(19)33)28(37)38-2/h3-11,13,19-23,32H,12,14H2,1-2H3/t19-,20+,21-,22-,23-,29+/m0/s1
SMILES: CC(C)NCC(=O)O[C@H]1CCC([C@H]2[C@]1([C@]3(C(=O)C[C@](O[C@@]3([C@H]([C@H]2O)OC(=O)C)C)(C)C=C)O)C)(C)C
InChI: InChI=1S/C27H43NO8/c1-10-24(7)13-17(30)27(33)25(8)18(35-19(31)14-28-15(2)3)11-12-23(5,6)21(25)20(32)22(34-16(4)29)26(27,9)36-24/h10,15,18,20-22,28,32-33H,1,11-14H2,2-9H3/t18-,20-,21-,22-,24-,25-,26+,27-/m0/s1
SMILES: CC1=C(SC=C1)C(=O)NNC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C15H16N2O4S/c1-7-4-5-22-12(7)14(19)17-16-13(18)10-8-2-3-9(6-8)11(10)15(20)21/h2-5,8-11H,6H2,1H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t8-,9+,10-,11+/m1/s1
SMILES: C[C@@H]1[C@H](OC2=C1C=CC=C2C(=O)N3CCC(CC3)C(=O)NC4=CC5=C(C=C4)OCO5)C
InChI: InChI=1S/C24H26N2O5/c1-14-15(2)31-22-18(14)4-3-5-19(22)24(28)26-10-8-16(9-11-26)23(27)25-17-6-7-20-21(12-17)30-13-29-20/h3-7,12,14-16H,8-11,13H2,1-2H3,(H,25,27)/t14-,15-/m1/s1
SMILES: CCCCCCCCCCC[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCNC(=O)OCC2=CC=CC=C2)N=[N+]=[N-]
InChI: InChI=1S/C35H56N8O6/c1-4-5-6-7-8-9-10-11-15-20-27-31(42-43-36)33(46)38-23-29(44)39-28(32(45)41-30(25(2)3)34(47)40-27)21-16-17-22-37-35(48)49-24-26-18-13-12-14-19-26/h12-14,18-19,25,27-28,30-31H,4-11,15-17,20-24H2,1-3H3,(H,37,48)(H,38,46)(H,39,44)(H,40,47)(H,41,45)/t27-,28+,30+,31-/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
InChI: InChI=1S/C18H21NO3.C8H9NO2/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-6(10)9-7-2-4-8(11)5-3-7/h3-6,11-13,17,20H,7-9H2,1-2H3;2-5,11H,1H3,(H,9,10)/t11-,12+,13-,17-,18-;/m0./s1
SMILES: CCC1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC=C(C=C4)C(=O)OC
InChI: InChI=1S/C22H23NO2/c1-3-14-7-12-20-19(13-14)17-5-4-6-18(17)21(23-20)15-8-10-16(11-9-15)22(24)25-2/h4-5,7-13,17-18,21,23H,3,6H2,1-2H3/t17-,18+,21+/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI: InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34?,35-,38-,39+,40-,41+/m1/s1
SMILES: C1[C@@H]2[C@@H]([C@H]([C@]1(CO2)CCC3=CC=CC=C3)C/C=C\CCCC(=O)O)COCC4=CC=C(C=C4)Cl
InChI: InChI=1S/C29H35ClO4/c30-24-14-12-23(13-15-24)19-33-20-25-26(10-6-1-2-7-11-28(31)32)29(18-27(25)34-21-29)17-16-22-8-4-3-5-9-22/h1,3-6,8-9,12-15,25-27H,2,7,10-11,16-21H2,(H,31,32)/b6-1-/t25-,26-,27-,29-/m1/s1
SMILES: CC1=C(C(=O)[C@]2([C@H](C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@]2(C1=O)C)C)C5=C(C=C(C=C5)OC)O)C)C
InChI: InChI=1S/C26H29N3O6/c1-13-14(2)22(32)26(4)20(17-8-7-15(35-6)11-19(17)30)16-9-10-28-23(33)27(5)24(34)29(28)18(16)12-25(26,3)21(13)31/h7-9,11,18,20,30H,10,12H2,1-6H3/t18-,20-,25+,26-/m1/s1
SMILES: CCOC(=O)[C@H]1C[C@@]2(C3=C(C(=CC(=C3)[N+](=O)[O-])C)NC2=O)[NH+]4[C@H]1CCC4
InChI: InChI=1S/C18H21N3O5/c1-3-26-16(22)12-9-18(20-6-4-5-14(12)20)13-8-11(21(24)25)7-10(2)15(13)19-17(18)23/h7-8,12,14H,3-6,9H2,1-2H3,(H,19,23)/p+1/t12-,14-,18-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2N([C@]3([C@@](O2)(N=[N+]([N-]3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C33H26N4O/c1-6-16-26(17-7-1)31-36(29-22-12-4-13-23-29)32(27-18-8-2-9-19-27)33(38-31,28-20-10-3-11-21-28)35-37(34-32)30-24-14-5-15-25-30/h1-25,31H/t31-,32-,33+/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](C1=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C34H34O5/c35-30-21-31(36-22-26-13-5-1-6-14-26)33(38-24-28-17-9-3-10-18-28)34(39-25-29-19-11-4-12-20-29)32(30)37-23-27-15-7-2-8-16-27/h1-20,31-34H,21-25H2/t31-,32-,33+,34+/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C
InChI: InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8,16,18-21H,4-7,9-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1
SMILES: CC1=CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@@H]1C(=O)OC[C@@H]4COC(O4)(C)C)C)(C)C)C
InChI: InChI=1S/C26H42O4/c1-17-9-10-20-25(6)13-8-12-23(2,3)19(25)11-14-26(20,7)21(17)22(27)28-15-18-16-29-24(4,5)30-18/h9,18-21H,8,10-16H2,1-7H3/t18-,19+,20-,21+,25+,26-/m1/s1
SMILES: C1CCN(C1)C(=O)C2=CC3=C(S2)C=CC(=C3)C(=O)N[C@@H]4C[C@H]5CC[C@@H]4N5
InChI: InChI=1S/C20H23N3O2S/c24-19(22-16-11-14-4-5-15(16)21-14)12-3-6-17-13(9-12)10-18(26-17)20(25)23-7-1-2-8-23/h3,6,9-10,14-16,21H,1-2,4-5,7-8,11H2,(H,22,24)/t14-,15+,16-/m1/s1
SMILES: C[C@H]1C[C@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](CC/C=C/C(=O)NC2=CC(=CC(=C2)C1)OC)OC)OC(=O)N)\C)C)O)OC
InChI: InChI=1S/C28H42N2O7/c1-17-11-20-14-21(16-22(15-20)34-4)30-25(31)10-8-7-9-23(35-5)27(37-28(29)33)19(3)13-18(2)26(32)24(12-17)36-6/h8,10,13-18,23-24,26-27,32H,7,9,11-12H2,1-6H3,(H2,29,33)(H,30,31)/b10-8+,19-13+/t17-,18+,23+,24-,26-,27+/m1/s1
SMILES: CCOC(=O)[C@@H]1CN(C[C@H]1C2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3
InChI: InChI=1S/C20H22N2O4/c1-2-26-20(23)19-14-21(12-15-6-4-3-5-7-15)13-18(19)16-8-10-17(11-9-16)22(24)25/h3-11,18-19H,2,12-14H2,1H3/t18-,19+/m0/s1
SMILES: C1CN(CCN1[C@H]2CS(=O)(=O)C[C@H]2O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C21H26N2O3S/c24-20-16-27(25,26)15-19(20)22-11-13-23(14-12-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-21,24H,11-16H2/t19-,20+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](C=C3[C@H]([C@@H]2O1)NC(=O)C4=C(C5=C(C=C34)OCO5)O)O)C
InChI: InChI=1S/C17H17NO7/c1-17(2)24-13-8(19)3-7-6-4-9-14(23-5-22-9)12(20)10(6)16(21)18-11(7)15(13)25-17/h3-4,8,11,13,15,19-20H,5H2,1-2H3,(H,18,21)/t8-,11+,13+,15-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@]3(CC[C@@H](C3)C2(C)C)C
InChI: InChI=1S/C17H25NO2S/c1-12-5-7-14(8-6-12)21(19,20)18-15-16(2,3)13-9-10-17(15,4)11-13/h5-8,13,15,18H,9-11H2,1-4H3/t13-,15+,17+/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3=CCCCC3)[C@@]4(C1=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC9=NC1=CC=CC=C1N9
InChI: InChI=1S/C55H51N5O9/c1-66-31-32-68-54(65)59-44-28-23-36(22-21-35-13-5-2-6-14-35)33-41(44)55(53(59)64)46(51(62)56-34-45-57-42-19-11-12-20-43(42)58-45)48-52(63)69-49(38-17-9-4-10-18-38)47(37-15-7-3-8-16-37)60(48)50(55)39-24-26-40(27-25-39)67-30-29-61/h3-4,7-13,15-20,23-28,33,46-50,61H,2,5-6,14,29-32,34H2,1H3,(H,56,62)(H,57,58)/t46-,47-,48-,49+,50+,55-/m1/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-].F
InChI: InChI=1S/C22H22N6O5S2.FH/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27;/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32);1H/b26-15-;/t16-,20-;/m1./s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)[18F])CCC4=C3C=CC(=C4)O)OC
InChI: InChI=1S/C19H25FO3/c1-19-9-16(23-2)17-12-6-4-11(21)7-10(12)3-5-13(17)14(19)8-15(20)18(19)22/h4,6-7,13-18,21-22H,3,5,8-9H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1/i20-1
SMILES: C[C@H]1CC2=NN(C(=C2C(=O)[C@@H]1C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C4
InChI: InChI=1S/C23H25N3O/c1-15-14-20-21(23(27)16(15)2)22(17-10-12-18(13-11-17)25(3)4)26(24-20)19-8-6-5-7-9-19/h5-13,15-16H,14H2,1-4H3/t15-,16+/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H](N2)CN=[N+]=[N-])OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C27H30N4O3/c28-31-29-16-24-26(33-18-22-12-6-2-7-13-22)27(34-19-23-14-8-3-9-15-23)25(30-24)20-32-17-21-10-4-1-5-11-21/h1-15,24-27,30H,16-20H2/t24-,25-,26-,27-/m1/s1
SMILES: CCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@@]1(C2(C)C)C
InChI: InChI=1S/C22H42NO3/c1-7-8-9-10-14-26-20(24)17-23(5,6)13-15-25-19-16-18-11-12-22(19,4)21(18,2)3/h18-19H,7-17H2,1-6H3/q+1/t18-,19+,22+/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)N6C(=CN=N6)C7=CC=CC=C7
InChI: InChI=1S/C30H27N3O7/c1-35-24-9-17(10-25(36-2)29(24)37-3)26-18-11-22-23(40-15-39-22)12-19(18)28(20-14-38-30(34)27(20)26)33-21(13-31-32-33)16-7-5-4-6-8-16/h4-13,20,26-28H,14-15H2,1-3H3/t20-,26+,27-,28-/m0/s1
SMILES: CCS[C@H]1[C@@H]([C@H]([C@@H]2[C@H](O1)COC(=N2)C(Cl)(Cl)Cl)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C24H26Cl3NO4S/c1-2-33-22-21(30-14-17-11-7-4-8-12-17)20(29-13-16-9-5-3-6-10-16)19-18(32-22)15-31-23(28-19)24(25,26)27/h3-12,18-22H,2,13-15H2,1H3/t18-,19+,20+,21-,22+/m1/s1
SMILES: CCCCCCCC[C@H](CCCC(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)O
InChI: InChI=1S/C23H44O3/c1-5-6-7-8-9-10-12-20(24)13-11-14-23(25)26-22-17-19(4)15-16-21(22)18(2)3/h18-22,24H,5-17H2,1-4H3/t19-,20-,21+,22-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=C(C=C6OC)OC)O)Cl)C7=C(C(=C(C(=C7F)F)F)F)F)Cl
InChI: InChI=1S/C36H27Cl2F5N2O7/c1-4-14-5-7-15(8-6-14)44-31(47)18-10-9-17-19(22(18)32(44)48)13-35(37)33(49)45(30-28(42)26(40)25(39)27(41)29(30)43)34(50)36(35,38)24(17)23-20(46)11-16(51-2)12-21(23)52-3/h5-9,11-12,18-19,22,24,46H,4,10,13H2,1-3H3/t18-,19+,22-,24+,35+,36-/m0/s1