EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1([C@H]([C@H](CC(=C)[C@@]12CC/C(=C/Br)/C=C2)O)Br)C
InChI: InChI=1S/C15H20Br2O/c1-10-8-12(18)13(17)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,6,9,12-13,18H,1,5,7-8H2,2-3H3/b11-9+/t12-,13-,15+/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCCC(=O)O/N=C(/C3=CC=CC=N3)\N
InChI: InChI=1S/C18H20N4O4/c19-16(14-8-3-4-10-20-14)21-26-15(23)9-5-11-22-17(24)12-6-1-2-7-13(12)18(22)25/h1-4,8,10,12-13H,5-7,9,11H2,(H2,19,21)/t12-,13+
SMILES: CCOC(=O)/C(=C/C[C@H]1CCC[C@@]2(N1C(=O)C(F)(F)F)CCC[C@@H]2[C@@H](C)/C=C/[C@H](/C=C(/CCO[Si](C)(C)C(C)(C)C)\Cl)O)/C
InChI: InChI=1S/C33H53ClF3NO5Si/c1-9-42-29(40)24(3)14-16-26-12-10-19-32(38(26)30(41)33(35,36)37)20-11-13-28(32)23(2)15-17-27(39)22-25(34)18-21-43-44(7,8)31(4,5)6/h14-15,17,22-23,26-28,39H,9-13,16,18-21H2,1-8H3/b17-15+,24-14+,25-22-/t23-,26+,27+,28+,32+/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=CO5
InChI: InChI=1S/C22H18N2O4/c1-14-7-5-10-16(13-14)23-21(25)18-19(17-11-6-12-27-17)24(28-20(18)22(23)26)15-8-3-2-4-9-15/h2-13,18-20H,1H3/t18-,19+,20-/m0/s1
SMILES: B(C1=CC(=CC=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=CC(=C(C=C6)OC)O)Cl)CBr)Cl)(O)O
InChI: InChI=1S/C28H24BBrCl2N2O8/c1-42-20-8-5-13(9-19(20)35)22-16-6-7-17-21(18(16)11-27(31)25(38)33(12-30)26(39)28(22,27)32)24(37)34(23(17)36)15-4-2-3-14(10-15)29(40)41/h2-6,8-10,17-18,21-22,35,40-41H,7,11-12H2,1H3/t17-,18+,21-,22-,27+,28-/m0/s1
SMILES: C1[C@@H]([C@@H]1COCP(=O)(O)O)CN2C=NC3=C(N=CN=C32)N
InChI: InChI=1S/C11H16N5O4P/c12-10-9-11(14-4-13-10)16(5-15-9)2-7-1-8(7)3-20-6-21(17,18)19/h4-5,7-8H,1-3,6H2,(H2,12,13,14)(H2,17,18,19)/t7-,8+/m1/s1
SMILES: CC/C=C\C/C=C\C[C@@H](/C=C/[C@H]([C@H]1C[C@@H]1[C@H]2CCCC(=O)O2)O)O
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-6-7-9-15(21)12-13-18(22)16-14-17(16)19-10-8-11-20(23)24-19/h3-4,6-7,12-13,15-19,21-22H,2,5,8-11,14H2,1H3/b4-3-,7-6-,13-12+/t15-,16-,17-,18+,19+/m0/s1
SMILES: CCCC[C@@H](C)CC(/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1SCCCCCC(=O)OC)O)O
InChI: InChI=1S/C22H38O5S/c1-4-5-9-16(2)14-17(23)11-12-18-19(24)15-20(25)22(18)28-13-8-6-7-10-21(26)27-3/h11-12,16-19,22-24H,4-10,13-15H2,1-3H3/b12-11+/t16-,17?,18+,19-,22-/m1/s1
SMILES: B([C@@H]1[C@H](CC[C@@H]2[C@H]1C2(C)C)C)([C@@H]3[C@H](CC[C@@H]4[C@H]3C4(C)C)C)O[C@@H](CC=C)C5=COC=C5
InChI: InChI=1S/C28H43BO2/c1-8-9-22(19-14-15-30-16-19)31-29(25-17(2)10-12-20-23(25)27(20,4)5)26-18(3)11-13-21-24(26)28(21,6)7/h8,14-18,20-26H,1,9-13H2,2-7H3/t17-,18-,20+,21+,22-,23+,24+,25+,26+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CC[C@@]34C
InChI: InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19+,20-,21-,25-,26+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)C=NC3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C27H29NO10/c1-16(29)33-15-23-24(34-17(2)30)25(35-18(3)31)26(36-19(4)32)27(38-23)37-22-12-10-20(11-13-22)14-28-21-8-6-5-7-9-21/h5-14,23-27H,15H2,1-4H3/t23-,24-,25+,26-,27+/m1/s1
SMILES: CC(=O)NCC[C@@H]1CCO[C@]2(C(=O)N[C@@]1(C(=O)N2)O)[C@@H]([C@@](C)(CO)O)O
InChI: InChI=1S/C15H25N3O8/c1-8(20)16-5-3-9-4-6-26-15(10(21)13(2,24)7-19)12(23)17-14(9,25)11(22)18-15/h9-10,19,21,24-25H,3-7H2,1-2H3,(H,16,20)(H,17,23)(H,18,22)/t9-,10-,13-,14-,15+/m1/s1
SMILES: CC(C)C[C@H]1C(=O)NC[C@@H](C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)N(CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)OC(=O)C
InChI: InChI=1S/C36H45N3O5/c1-24(2)20-31-35(41)37-21-32(43-26(5)40)29-16-18-30(19-17-29)44-34(25(3)4)33(36(42)38-31)39(22-27-12-8-6-9-13-27)23-28-14-10-7-11-15-28/h6-19,24-25,31-34H,20-23H2,1-5H3,(H,37,41)(H,38,42)/t31-,32-,33-,34-/m0/s1
SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O.COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F
InChI: InChI=1S/C21H26O2.C20H24O2.C15H21F3N2O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3;1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3;5-8H,2-4,9-11,19H2,1H3/b;;20-14+/t16-,17+,18+,19-,20-,21-;16-,17-,18+,19+,20+;/m01./s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Br)O)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCC(=O)O
InChI: InChI=1S/C29H22BrCl2FN2O7/c30-13-1-8-20(36)18(11-13)23-16-6-7-17-22(25(40)34(24(17)39)10-9-21(37)38)19(16)12-28(31)26(41)35(27(42)29(23,28)32)15-4-2-14(33)3-5-15/h1-6,8,11,17,19,22-23,36H,7,9-10,12H2,(H,37,38)/t17-,19+,22-,23+,28+,29-/m0/s1
SMILES: CCC1([C@@H]([C@@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)CC
InChI: InChI=1S/C32H39NO3/c1-4-32(5-2)31(25-11-7-6-8-12-25)30(28-18-17-27(34-3)23-29(28)36-32)24-13-15-26(16-14-24)35-22-21-33-19-9-10-20-33/h6-8,11-18,23,30-31H,4-5,9-10,19-22H2,1-3H3/t30-,31-/m1/s1
SMILES: CC(C)[Si]1(OC[C@H]2[C@H](C[C@@H](N2C(=O)C)C3=CN=C(N=C3OC(C)(C)C)OC(C)(C)C)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C31H57N3O6Si2/c1-19(2)41(20(3)4)36-18-26-27(39-42(40-41,21(5)6)22(7)8)16-25(34(26)23(9)35)24-17-32-29(38-31(13,14)15)33-28(24)37-30(10,11)12/h17,19-22,25-27H,16,18H2,1-15H3/t25-,26+,27+/m1/s1
SMILES: C1C[C@@H]2[C@@H]3[C@H]([C@@H]([NH+]2C1)C(=O)C4=CC=C(C=C4)F)C(=O)N(C3=O)C5=CC=C(C=C5)F
InChI: InChI=1S/C22H18F2N2O3/c23-13-5-3-12(4-6-13)20(27)19-18-17(16-2-1-11-25(16)19)21(28)26(22(18)29)15-9-7-14(24)8-10-15/h3-10,16-19H,1-2,11H2/p+1/t16-,17-,18-,19-/m1/s1
SMILES: CC(=O)[C@H]1[C@@H](C([C@H]2[NH+]1C=CC3=CC=CC=C23)(C#N)C#N)C4=CC=CS4
InChI: InChI=1S/C20H15N3OS/c1-13(24)18-17(16-7-4-10-25-16)20(11-21,12-22)19-15-6-3-2-5-14(15)8-9-23(18)19/h2-10,17-19H,1H3/p+1/t17-,18-,19-/m0/s1
SMILES: CCC1=NOC(=C1)[C@@H]2[C@H]3CC[C@H](N3C)C[C@@H]2C4=CC=C(C=C4)Cl
InChI: InChI=1S/C19H23ClN2O/c1-3-14-10-18(23-21-14)19-16(12-4-6-13(20)7-5-12)11-15-8-9-17(19)22(15)2/h4-7,10,15-17,19H,3,8-9,11H2,1-2H3/t15-,16+,17+,19-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@@H]2C3=CC=CC4=CC=CC=C43)/C=C/C(=O)OC
InChI: InChI=1S/C23H21NO4S/c1-16-10-12-18(13-11-16)29(26,27)24-21(14-15-22(25)28-2)23(24)20-9-5-7-17-6-3-4-8-19(17)20/h3-15,21,23H,1-2H3/b15-14+/t21-,23-,24?/m0/s1
SMILES: CC1=CC(=C(C=C1)OCC2CCC2)NC(=O)CN3C(=CC(=N3)C(=O)O)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI: InChI=1S/C32H38N4O6/c1-21-14-15-29(42-20-23-10-7-11-23)25(16-21)33-30(37)18-36-27(17-26(35-36)32(39)40)31(38)34-24-12-5-6-13-28(24)41-19-22-8-3-2-4-9-22/h2-4,8-9,14-17,23-24,28H,5-7,10-13,18-20H2,1H3,(H,33,37)(H,34,38)(H,39,40)/t24-,28-/m0/s1
SMILES: CSC1=CC=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=C(C=C5)[N+](=O)[O-])C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)OC9=CC=C(C=C9)[N+](=O)[O-])OCC=C
InChI: InChI=1S/C56H58N4O14S/c1-3-28-70-56-52(58(33-37-12-24-50-51(29-37)69-35-68-50)55(63)73-42-17-15-40(16-18-42)60(66)67)32-48(57-71-34-36-10-13-39(14-11-36)59(64)65)46-30-38(8-4-6-26-61)45(9-5-7-27-62)53(54(46)56)47-31-43(21-25-49(47)74-56)72-41-19-22-44(75-2)23-20-41/h3,10-25,29-31,38,45,52-54,61-62H,1,4-9,26-28,32-35H2,2H3/t38-,45+,52-,53+,54+,56+/m0/s1
SMILES: C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI: InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h11,19-22,24H,8-10,12-18H2,1-7H3,(H,32,33)/t19-,20+,21-,22-,24+,28+,29-,30+/m0/s1
SMILES: C1C[C@@H]([C@]2(C1)C[C@H]([C@@H](O2)N3C=CC(=O)NC3=O)SC4=CC=CC=C4)O
InChI: InChI=1S/C18H20N2O4S/c21-14-7-4-9-18(14)11-13(25-12-5-2-1-3-6-12)16(24-18)20-10-8-15(22)19-17(20)23/h1-3,5-6,8,10,13-14,16,21H,4,7,9,11H2,(H,19,22,23)/t13-,14+,16-,18+/m1/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)C9=CC(=C(C=C9)C(=O)O)O)C
InChI: InChI=1S/C42H35ClN4O9S/c1-18-25-13-19(43)5-12-32(25)57-36(18)29-17-33(45(3)44-29)47-38(51)28-16-26-22(35(42(28,2)41(47)55)27-15-21(56-4)7-11-30(27)48)9-10-24-34(26)39(52)46(37(24)50)20-6-8-23(40(53)54)31(49)14-20/h5-9,11-15,17,24,26,28,34-35,48-49H,10,16H2,1-4H3,(H,53,54)/t24-,26+,28-,34-,35+,42+/m0/s1
SMILES: CCO[C@H]1[C@@H]([C@@H]2[C@H]([C@H](O1)CO)OC(O2)(C)C)O
InChI: InChI=1S/C11H20O6/c1-4-14-10-7(13)9-8(6(5-12)15-10)16-11(2,3)17-9/h6-10,12-13H,4-5H2,1-3H3/t6-,7-,8+,9-,10-/m1/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=C(C(=CC=C5)OC)O)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F
InChI: InChI=1S/C35H31ClFN3O6/c1-3-39-31(42)23-16-15-22-25(28(23)33(39)44)17-26-32(43)40(38-21-13-11-20(37)12-14-21)34(45)35(26,18-7-9-19(36)10-8-18)29(22)24-5-4-6-27(46-2)30(24)41/h4-15,23,25-26,28-29,38,41H,3,16-17H2,1-2H3/t23-,25+,26-,28-,29+,35+/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC6=CC=CC=C6C=C5)CCCCO)CCCCO)OCC=C)N(C)C(=O)OCCOCC7=CC=CC=C7
InChI: InChI=1S/C50H60N2O9/c1-4-27-58-50-46(52(3)49(55)57-29-28-56-34-35-15-7-6-8-16-35)33-44(51-59-5-2)42-31-38(19-11-13-25-53)41(20-12-14-26-54)47(48(42)50)43-32-40(23-24-45(43)61-50)60-39-22-21-36-17-9-10-18-37(36)30-39/h4,6-10,15-18,21-24,30-32,38,41,46-48,53-54H,1,5,11-14,19-20,25-29,33-34H2,2-3H3/t38-,41+,46-,47+,48+,50+/m0/s1
SMILES: CCCCCCCCN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)C(=O)CCCCCCC
InChI: InChI=1S/C28H55NO11/c1-3-5-7-9-11-13-15-29(22(34)14-12-10-8-6-4-2)16-19(32)23(35)27(20(33)17-30)40-28-26(38)25(37)24(36)21(18-31)39-28/h19-21,23-28,30-33,35-38H,3-18H2,1-2H3/t19-,20+,21+,23+,24-,25-,26+,27+,28-/m0/s1
SMILES: CN1C2CCC1[C@H]([C@H](C2)C3=CC=C(C=C3)[123I])C(=O)OC
InChI: InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12?,13-,14?,15+/m1/s1/i17-4
SMILES: C[C@]12CCC3C(C1C[C@@H]([C@@H]2O)CCCCCCCCCNCC4=CC=CC=N4)CCC5=C3C=CC(=C5)O.[Cl-].[Cl-].[Pt+2]
InChI: InChI=1S/C33H48N2O2.2ClH.Pt/c1-33-18-17-29-28-16-14-27(36)21-24(28)13-15-30(29)31(33)22-25(32(33)37)11-7-5-3-2-4-6-9-19-34-23-26-12-8-10-20-35-26;;;/h8,10,12,14,16,20-21,25,29-32,34,36-37H,2-7,9,11,13,15,17-19,22-23H2,1H3;2*1H;/q;;;+2/p-2/t25-,29?,30?,31?,32-,33-;;;/m0.../s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N[C@@H]4[C@@H]([C@@H]([C@H](C5=C4C6=C7C(=C5)C=CC8=C7C(=CC=C8)C=C6)O)O)O)CO)O
InChI: InChI=1S/C30H27N5O6/c36-10-19-18(37)9-20(41-19)35-12-33-25-29(31-11-32-30(25)35)34-24-23-16-7-6-14-3-1-2-13-4-5-15(22(16)21(13)14)8-17(23)26(38)28(40)27(24)39/h1-8,11-12,18-20,24,26-28,36-40H,9-10H2,(H,31,32,34)/t18-,19+,20+,24-,26-,27-,28+/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC=CC=C6I)OC7(O5)CC8=CC=CC=C8C7
InChI: InChI=1S/C42H46IN3O10/c1-40(2,3)53-32(48)16-15-29(23-47)45-37(49)25-13-8-9-24(17-25)21-44-39(51)42-20-31-33-34(55-41(54-33)18-26-10-4-5-11-27(26)19-41)36(42)56-46(35(42)38(50)52-31)22-28-12-6-7-14-30(28)43/h4-14,17,29,31,33-36,47H,15-16,18-23H2,1-3H3,(H,44,51)(H,45,49)/t29-,31+,33-,34-,35-,36+,42-/m0/s1
SMILES: CC1=CC=CC=C1[C@H]2[C@@H](C(=C)NC(=O)N2)C(=O)NC3=CC=C(C=C3)Br
InChI: InChI=1S/C19H18BrN3O2/c1-11-5-3-4-6-15(11)17-16(12(2)21-19(25)23-17)18(24)22-14-9-7-13(20)8-10-14/h3-10,16-17H,2H2,1H3,(H,22,24)(H2,21,23,25)/t16-,17+/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]3[C@@]([C@@H](N3C2(C)C)C4=CC=CC=C4)(C5=CC=CO5)O
InChI: InChI=1S/C23H29NO3/c1-15-11-12-17-18(14-15)27-21-23(25,19-10-7-13-26-19)20(24(21)22(17,2)3)16-8-5-4-6-9-16/h4-10,13,15,17-18,20-21,25H,11-12,14H2,1-3H3/t15-,17-,18-,20+,21+,23+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C15H30O5Si/c1-14(2,3)21(7,8)17-9-10-11-12(13(16-6)18-10)20-15(4,5)19-11/h10-13H,9H2,1-8H3/t10-,11-,12-,13-/m1/s1
SMILES: C1C[C@H]2C[C@H]1[C@H]3[C@H]2C3C(=O)NC4=CC(=CC=C4)Br
InChI: InChI=1S/C15H16BrNO/c16-10-2-1-3-11(7-10)17-15(18)14-12-8-4-5-9(6-8)13(12)14/h1-3,7-9,12-14H,4-6H2,(H,17,18)/t8-,9-,12-,13-/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=CC4=C3C(=O)NN=C4N)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C32H32N4O5/c33-30-25-16-17-36(27(25)31(37)35-34-30)32-29(40-20-24-14-8-3-9-15-24)28(39-19-23-12-6-2-7-13-23)26(41-32)21-38-18-22-10-4-1-5-11-22/h1-17,26,28-29,32H,18-21H2,(H2,33,34)(H,35,37)/t26-,28-,29+,32-/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C=C(C=C3)Br)O)O)O
InChI: InChI=1S/C15H15BrO5/c16-10-3-1-9-6-11(4-2-8(9)5-10)21-15-14(19)13(18)12(17)7-20-15/h1-6,12-15,17-19H,7H2/t12-,13+,14-,15+/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)NC4=C(C=CC(=C4)OC)OC)C)[C@H](C)C(=O)N5CCN(CC5)C)O
InChI: InChI=1S/C29H42N4O4S/c1-17(27(35)33-13-11-32(4)12-14-33)20-9-10-29(3)16-23-25(18(2)24(29)26(20)34)31-28(38-23)30-21-15-19(36-5)7-8-22(21)37-6/h7-8,15,17-18,20,24,26,34H,9-14,16H2,1-6H3,(H,30,31)/t17-,18-,20+,24+,26-,29-/m0/s1
SMILES: CN([C@H](CC1=CC=CC=C1)C(=O)NCCO)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=C(C=C4)C=CC5CCC6C(C5)O6)OC(O3)(C7CC7)C8CC8
InChI: InChI=1S/C41H48N2O8/c1-43(32(38(45)42-19-20-44)21-26-5-3-2-4-6-26)39(46)29-23-35(37-36(24-29)50-41(51-37,30-14-15-30)31-16-17-31)49-40(47)28-12-9-25(10-13-28)7-8-27-11-18-33-34(22-27)48-33/h2-10,12-13,24,27,30-37,44H,11,14-23H2,1H3,(H,42,45)/t27?,32-,33?,34?,35-,36-,37+/m1/s1
SMILES: C1[C@@H]2[C@@H]3N([C@H](CO3)C4=CC=CC=C4)C(=O)[C@@]2(CN1CC5=CC=CC=C5)Br
InChI: InChI=1S/C21H21BrN2O2/c22-21-14-23(11-15-7-3-1-4-8-15)12-17(21)19-24(20(21)25)18(13-26-19)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18-,19-,21+/m1/s1
SMILES: C1C[C@H]([C@@H](C1)C(=O)O)C(C2=CC=C(C=C2)C3=CC=C(C=C3)NC4=NC5=C(S4)C=C(C=C5)F)O
InChI: InChI=1S/C26H23FN2O3S/c27-18-10-13-22-23(14-18)33-26(29-22)28-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(30)20-2-1-3-21(20)25(31)32/h4-14,20-21,24,30H,1-3H2,(H,28,29)(H,31,32)/t20-,21-,24?/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]2[C@@H](C(=O)C(=C(C)C)C[C@@]2([C@H]1C)C)O
InChI: InChI=1S/C20H30O4/c1-7-12(4)19(23)24-16-9-8-15-18(22)17(21)14(11(2)3)10-20(15,6)13(16)5/h7,13,15-16,18,22H,8-10H2,1-6H3/b12-7-/t13-,15+,16+,18-,20+/m0/s1
SMILES: CC1(O[C@H]2[C@H](N(C(=O)N([C@@H]([C@@H]2O1)CC3=CC=CC=C3)CC4=CC(=C(C=C4)N=[N+]=[N-])C(=O)/C=C/N(C)C)CC5=CC6=C(C=C5)N(N=C6)COCC[Si](C)(C)C)CC7=CC=CC=C7)C
InChI: InChI=1S/C48H58N8O5Si/c1-48(2)60-45-42(28-34-14-10-8-11-15-34)54(31-36-19-21-41-38(26-36)30-50-56(41)33-59-24-25-62(5,6)7)47(58)55(43(46(45)61-48)29-35-16-12-9-13-17-35)32-37-18-20-40(51-52-49)39(27-37)44(57)22-23-53(3)4/h8-23,26-27,30,42-43,45-46H,24-25,28-29,31-33H2,1-7H3/b23-22+/t42-,43-,45+,46+/m1/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: C1C=C[C@H]([C@@]2(N1C(=O)C3=CC=CC=C32)S)C4=CC=CC=C4
InChI: InChI=1S/C18H15NOS/c20-17-14-9-4-5-10-16(14)18(21)15(11-6-12-19(17)18)13-7-2-1-3-8-13/h1-11,15,21H,12H2/t15-,18+/m0/s1
SMILES: CN1CC[C@H]([C@@H](C1)C2=CC=CC=C2)OC3=CC=C(C=C3)OC.Cl
InChI: InChI=1S/C19H23NO2.ClH/c1-20-13-12-19(18(14-20)15-6-4-3-5-7-15)22-17-10-8-16(21-2)9-11-17;/h3-11,18-19H,12-14H2,1-2H3;1H/t18-,19+;/m0./s1
SMILES: C1C(=O)NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C11H14N4O6/c16-2-4-7(18)8(19)11(21-4)15-3-13-6-9(15)14-5(17)1-12-10(6)20/h3-4,7-8,11,16,18-19H,1-2H2,(H,12,20)(H,14,17)/t4-,7-,8-,11-/m1/s1
SMILES: CC1=C[C@H]2[C@@H](CC3=C(NC4=CC(=CC2=C34)O)SC)N(C1)C
InChI: InChI=1S/C17H20N2OS/c1-9-4-11-12-5-10(20)6-14-16(12)13(17(18-14)21-3)7-15(11)19(2)8-9/h4-6,11,15,18,20H,7-8H2,1-3H3/t11-,15-/m1/s1
SMILES: CCOC(=O)C1=C(SN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCC4=CC(=O)C(=CN4O)O)/C5=CSC(=N5)N)SC2)C(=O)O
InChI: InChI=1S/C24H22N8O10S4/c1-2-41-22(39)16-23(46-30-28-16)44-7-9-6-43-20-15(19(36)32(20)17(9)21(37)38)27-18(35)14(11-8-45-24(25)26-11)29-42-5-10-3-12(33)13(34)4-31(10)40/h3-4,8,15,20,34,40H,2,5-7H2,1H3,(H2,25,26)(H,27,35)(H,37,38)/b29-14-/t15-,20-/m1/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=CC(=C5)[N+](=O)[O-])CCCCO)CCCCO)OCC=C)N(C)C(=O)C6=CC7=C(C=C6)OCO7
InChI: InChI=1S/C44H51N3O11/c1-4-21-55-44-40(46(3)43(50)29-15-17-38-39(23-29)54-27-53-38)26-36(45-56-5-2)34-22-28(11-6-8-19-48)33(14-7-9-20-49)41(42(34)44)35-25-32(16-18-37(35)58-44)57-31-13-10-12-30(24-31)47(51)52/h4,10,12-13,15-18,22-25,28,33,40-42,48-49H,1,5-9,11,14,19-21,26-27H2,2-3H3/t28-,33+,40-,41+,42+,44+/m0/s1
SMILES: CC(=O)O[C@]12C[C@@]34CC[C@H]5[C@](C3=C[C@H]([C@H]1C4)OC2)(CCC[C@@]5(C)C(=O)OC)C
InChI: InChI=1S/C23H32O5/c1-14(24)28-23-12-22-9-6-17-20(2,7-5-8-21(17,3)19(25)26-4)18(22)10-16(27-13-23)15(23)11-22/h10,15-17H,5-9,11-13H2,1-4H3/t15-,16-,17+,20-,21-,22+,23+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[C@@H]2[C@@H]3C[C@@H]4C2C4[C@H]3Br
InChI: InChI=1S/C14H15BrO2S/c1-7-2-4-8(5-3-7)18(16,17)14-10-6-9-11(12(9)14)13(10)15/h2-5,9-14H,6H2,1H3/t9-,10+,11?,12?,13-,14+/m0/s1
SMILES: CCOC(=O)N1C[C@H]([C@H]2[C@@H]1[C@H]3[C@@H](C2)OC(O3)(C)C)C(=C)C
InChI: InChI=1S/C16H25NO4/c1-6-19-15(18)17-8-11(9(2)3)10-7-12-14(13(10)17)21-16(4,5)20-12/h10-14H,2,6-8H2,1,3-5H3/t10-,11-,12+,13+,14+/m0/s1
SMILES: CC(C)C(C1=CC=CC=C1)(C(=O)OCC2[C@H]3[C@@H]2CNC3)O.Cl
InChI: InChI=1S/C17H23NO3.ClH/c1-11(2)17(20,12-6-4-3-5-7-12)16(19)21-10-15-13-8-18-9-14(13)15;/h3-7,11,13-15,18,20H,8-10H2,1-2H3;1H/t13-,14+,15?,17?;
SMILES: CCC1=C(SC(=C1C#N)NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])C
InChI: InChI=1S/C16H20N2O3S/c1-3-10-9(2)22-15(13(10)8-17)18-14(19)11-6-4-5-7-12(11)16(20)21/h11-12H,3-7H2,1-2H3,(H,18,19)(H,20,21)/p-1/t11-,12-/m0/s1
SMILES: CN1C[C@]2([C@H](N([C@H]([C@@](C1)(C2=O)C(=O)OC)C3=CC=C(C=C3)Cl)C)C4=CC=C(C=C4)Cl)C(=O)OC
InChI: InChI=1S/C25H26Cl2N2O5/c1-28-13-24(22(31)33-3)19(15-5-9-17(26)10-6-15)29(2)20(16-7-11-18(27)12-8-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3/t19-,20+,24-,25+
SMILES: COC1=C(C(=C(C=C1)CN2CCN(CC2)[C@@H]3C[C@H]4CC[C@H]3C4)OC)OC
InChI: InChI=1S/C21H32N2O3/c1-24-19-7-6-17(20(25-2)21(19)26-3)14-22-8-10-23(11-9-22)18-13-15-4-5-16(18)12-15/h6-7,15-16,18H,4-5,8-14H2,1-3H3/t15-,16-,18+/m0/s1
SMILES: CN(C)CC1=C(N(N=N1)C[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)[Si](C)(C)C
InChI: InChI=1S/C14H29N5O3Si/c1-18(2)6-10-14(23(3,4)5)19(17-16-10)7-9-12(21)13(22)11(8-20)15-9/h9,11-13,15,20-22H,6-8H2,1-5H3/t9-,11-,12-,13-/m1/s1
SMILES: CC(=O)C1=CC(=C(C=C1)OC)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C
InChI: InChI=1S/C28H23NO4/c1-15(30)16-12-13-22(33-3)21(14-16)29-26(31)24-23-17-8-4-6-10-19(17)28(2,25(24)27(29)32)20-11-7-5-9-18(20)23/h4-14,23-25H,1-3H3/t23?,24-,25-,28?/m0/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)C5=CC=CC=C5)C6=C(C=CC7=CC=CC=C76)O)C)C
InChI: InChI=1S/C34H31N3O5/c1-19-20(2)30(40)34(4)28(27-23-13-9-8-10-21(23)14-15-26(27)38)24-16-17-35-31(41)36(22-11-6-5-7-12-22)32(42)37(35)25(24)18-33(34,3)29(19)39/h5-16,25,28,38H,17-18H2,1-4H3/t25-,28-,33+,34-/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](C2(Cl)Cl)C(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C16H12Cl2FNO/c17-16(18)13(10-4-2-1-3-5-10)14(16)15(21)20-12-8-6-11(19)7-9-12/h1-9,13-14H,(H,20,21)/t13-,14+/m0/s1
SMILES: COC1=CC=CC(=C1OC)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)C(=O)[O-]
InChI: InChI=1S/C21H21NO4/c1-25-18-8-4-7-15(20(18)26-2)19-14-6-3-5-13(14)16-11-12(21(23)24)9-10-17(16)22-19/h3-5,7-11,13-14,19,22H,6H2,1-2H3,(H,23,24)/p-1/t13-,14+,19-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CCCCCCCOC(=O)CBr)O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C28H37BrO4/c1-27-15-12-23-22-11-9-21(30)18-20(22)8-10-24(23)25(27)13-16-28(27,32)14-6-4-2-3-5-7-17-33-26(31)19-29/h9,11,18,23-25,30,32H,2-5,7-8,10,12-13,15-17,19H2,1H3/t23-,24-,25+,27+,28+/m1/s1
SMILES: C1C[C@@H]([C@@H](C1)N2C(=O)C3=CC=CC=C3C2=O)C4=CC(=CC(=C4)F)F
InChI: InChI=1S/C19H15F2NO2/c20-12-8-11(9-13(21)10-12)14-6-3-7-17(14)22-18(23)15-4-1-2-5-16(15)19(22)24/h1-2,4-5,8-10,14,17H,3,6-7H2/t14-,17-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=C2)[N+](=O)[O-])CO)C(=O)F
InChI: InChI=1S/C10H11FN2O5/c11-10(15)7-3-9(18-8(7)5-14)12-2-1-6(4-12)13(16)17/h1-2,4,7-9,14H,3,5H2/t7-,8+,9+/m0/s1
SMILES: C[C@]12CC[C@H](C1(C)C)C[C@H]2OCC[N+](C)(C)CCO[C@@H]3C[C@@H]4CC[C@]3(C4(C)C)C
InChI: InChI=1S/C26H48NO2/c1-23(2)19-9-11-25(23,5)21(17-19)28-15-13-27(7,8)14-16-29-22-18-20-10-12-26(22,6)24(20,3)4/h19-22H,9-18H2,1-8H3/q+1/t19-,20-,21+,22+,25+,26+/m0/s1
SMILES: CC1(O[C@@H]([C@@H](O1)C(OC)OC)[C@@H](CN=[N+]=[N-])O)C
InChI: InChI=1S/C10H19N3O5/c1-10(2)17-7(6(14)5-12-13-11)8(18-10)9(15-3)16-4/h6-9,14H,5H2,1-4H3/t6-,7-,8-/m1/s1
SMILES: CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C(C)OCC7=CC(=CC(=C7)OCCOCCOCCOC)OCCOCCOCCOC)C)C)CCC(=O)OC)CC4=O)C)C.Cl[In]
InChI: InChI=1S/C55H71N4O12.ClH.In/c1-10-41-33(2)44-31-49-52(37(6)71-32-38-25-39(69-23-21-67-19-17-65-15-13-62-7)27-40(26-38)70-24-22-68-20-18-66-16-14-63-8)35(4)46(57-49)29-45-34(3)42(11-12-51(61)64-9)54(58-45)43-28-50(60)53-36(5)47(59-55(43)53)30-48(41)56-44;;/h25-27,29-31,34,37,42H,10-24,28,32H2,1-9H3,(H-,56,57,58,59,60);1H;/q-1;;+1/p-2/t34-,37?,42-;;/m0../s1
SMILES: CCCCCCCCCCCCO[C@H]1[C@H]2[C@@H]([C@H](O1)C(C)N(CC3=CC=CC=C3)CC4=CC=CC=C4)OC(O2)(C)C
InChI: InChI=1S/C35H53NO4/c1-5-6-7-8-9-10-11-12-13-20-25-37-34-33-32(39-35(3,4)40-33)31(38-34)28(2)36(26-29-21-16-14-17-22-29)27-30-23-18-15-19-24-30/h14-19,21-24,28,31-34H,5-13,20,25-27H2,1-4H3/t28?,31-,32-,33-,34-/m1/s1
SMILES: C[C@@H]1CCC2[C@H]([C@H](OC3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCC5=CC=C(C=C5)CN6CCCCC6)C
InChI: InChI=1S/C28H41NO5/c1-19-7-12-24-20(2)25(31-26-28(24)23(19)13-14-27(3,32-26)33-34-28)30-18-22-10-8-21(9-11-22)17-29-15-5-4-6-16-29/h8-11,19-20,23-26H,4-7,12-18H2,1-3H3/t19-,20-,23+,24?,25+,26?,27-,28-/m1/s1
SMILES: C1[C@H]([C@@]1(C#N)C2=NC3=CC=CC=C3N2)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C18H13N3O2/c19-9-18(17-20-13-3-1-2-4-14(13)21-17)8-12(18)11-5-6-15-16(7-11)23-10-22-15/h1-7,12H,8,10H2,(H,20,21)/t12-,18+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2CCC(=CC2)Cl)S(=O)(=O)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C23H25ClO4S/c24-19-12-9-17(10-13-19)23(25)28-21-7-3-4-8-22(21)29(26,27)20-14-11-16-5-1-2-6-18(16)15-20/h1-2,5-6,11-12,14-15,17,21-22H,3-4,7-10,13H2/t17-,21+,22+/m0/s1
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCC(=O)OC)C)C)C(C)C
InChI: InChI=1S/C35H58O4/c1-8-25(23(2)3)13-12-24(4)29-16-17-30-28-15-14-26-22-27(39-33(37)11-9-10-32(36)38-7)18-20-34(26,5)31(28)19-21-35(29,30)6/h14,23-25,27-31H,8-13,15-22H2,1-7H3/t24-,25-,27+,28?,29-,30?,31?,34+,35-/m1/s1
SMILES: CO[C@H]1CN([C@H]([C@@H]([C@@H]1O)O)CO)CC2=CC=CC=C2
InChI: InChI=1S/C14H21NO4/c1-19-12-8-15(7-10-5-3-2-4-6-10)11(9-16)13(17)14(12)18/h2-6,11-14,16-18H,7-9H2,1H3/t11-,12-,13-,14+/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@@H]([C@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC
InChI: InChI=1S/C31H50O6/c1-17-11-14-31(25(35)37-8)16-15-27(4)18(22(31)30(17,7)36)9-10-20-28(27,5)13-12-19-26(2,3)23(33)21(32)24(34)29(19,20)6/h9,17,19-24,32-34,36H,10-16H2,1-8H3/t17-,19+,20+,21-,22-,23+,24-,27-,28-,29+,30-,31+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC=C(C4)C(C)(C)C(=O)OC)C
InChI: InChI=1S/C24H38O3/c1-22(2,21(26)27-5)15-10-12-23(3)16(14-15)6-7-17-18-8-9-20(25)24(18,4)13-11-19(17)23/h10,16-20,25H,6-9,11-14H2,1-5H3/t16-,17-,18-,19-,20-,23-,24-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)C(=CC(=O)[C@]3([C@H]2C4=CC=C(C=C4)OCCO)C5=CC=CC=C5)C6=CC=CC=C6)[C@@H]7[C@H]1C(=O)N(C7=O)CCC8=CC=C(C=C8)O
InChI: InChI=1S/C44H39NO7/c46-23-24-52-32-17-13-29(14-18-32)40-33-19-20-34-39(43(51)45(42(34)50)22-21-27-11-15-31(47)16-12-27)36(33)25-37-41(49)35(28-7-3-1-4-8-28)26-38(48)44(37,40)30-9-5-2-6-10-30/h1-19,26,34,36-37,39-40,46-47H,20-25H2/t34-,36+,37-,39-,40-,44-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]2[C@@](C[C@@H]([C@@H](C2(C)C)OC(=O)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1OC(=O)C)C(=O)C4=C)O)C
InChI: InChI=1S/C26H36O9/c1-11-15-8-16(30)19-25(7)10-17(31)22(34-13(3)28)24(5,6)20(25)18(33-12(2)27)23(35-14(4)29)26(19,9-15)21(11)32/h15-20,22-23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,22+,23+,25+,26+/m1/s1
SMILES: CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C=CC6=CC(=C(C(=C6)OC)O)OC)C(=O)C=C(C5=O)Br)[N+](=O)[O-]
InChI: InChI=1S/C34H29BrN4O11/c1-36(2)30-23(38(45)46)11-16(12-24(30)39(47)48)37-33(43)19-8-7-17-18(6-5-15-9-26(49-3)32(42)27(10-15)50-4)28-21(13-20(17)29(19)34(37)44)31(41)22(35)14-25(28)40/h5-7,9-12,14,18-20,29,42H,8,13H2,1-4H3/t18-,19-,20+,29-/m0/s1