EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@@]1(COC(O1)(C)C)C[C@H]2CC(=C3[C@]4([C@@H]2N(CC4)[C@@H](C)[C]5[CH][CH][CH][C]5P(C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8N3)C(=O)OC
InChI: InChI=1S/C43H48N2O4P/c1-6-42(28-48-41(3,4)49-42)27-30-26-34(40(46)47-5)38-43(35-21-13-14-22-36(35)44-38)24-25-45(39(30)43)29(2)33-20-15-23-37(33)50(31-16-9-7-10-17-31)32-18-11-8-12-19-32/h7-23,29-30,39,44H,6,24-28H2,1-5H3/t29-,30+,39+,42-,43+/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2C=C[C@H]([C@@H]3[C@@H]2C(=O)N(C3=O)CCO)C4=CC=CC=C4
InChI: InChI=1S/C22H21NO3/c24-14-13-23-21(25)19-17(15-7-3-1-4-8-15)11-12-18(20(19)22(23)26)16-9-5-2-6-10-16/h1-12,17-20,24H,13-14H2/t17-,18-,19+,20+/m0/s1
SMILES: CC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=NCCO)C)C
InChI: InChI=1S/C23H35NO3/c1-15(26)27-17-8-10-22(2)16(14-17)4-5-18-19-6-7-21(24-12-13-25)23(19,3)11-9-20(18)22/h4,17-20,25H,5-14H2,1-3H3/t17?,18-,19-,20-,22-,23-/m0/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)NC2=CC=CC=C2)OC(=O)[C@H](CC=C)CC3=CC=CC=C3)OC(=O)[C@H](CC=C)CC4=CC=CC=C4
InChI: InChI=1S/C38H43NO9/c1-4-15-28(23-26-17-9-6-10-18-26)35(41)46-33-32(48-38(43)39-30-21-13-8-14-22-30)31(25-40)45-37(44-3)34(33)47-36(42)29(16-5-2)24-27-19-11-7-12-20-27/h4-14,17-22,28-29,31-34,37,40H,1-2,15-16,23-25H2,3H3,(H,39,43)/t28-,29-,31-,32-,33+,34+,37+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H22NO12P/c1-6(16)15-11-13(25-9(4)19)12(24-8(3)18)10(5-23-7(2)17)26-14(11)27-28(20,21)22/h10-14H,5H2,1-4H3,(H,15,16)(H2,20,21,22)/t10-,11-,12-,13-,14-/m1/s1
SMILES: C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3C2(CC(C[C@@]3(C)CO)O)C)C(CO)O
InChI: InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14?,15-,16-,17?,18+,19+,20?/m1/s1
SMILES: C[C@]12C[C@@H]([C@@H]3C4=C(CCC3([C@@H]1CC[C@@H]2O)C=C)C=C(C=C4)O)CCCCCC(N)N(C)C
InChI: InChI=1S/C28H44N2O2/c1-5-28-16-15-19-17-21(31)11-12-22(19)26(28)20(9-7-6-8-10-25(29)30(3)4)18-27(2)23(28)13-14-24(27)32/h5,11-12,17,20,23-26,31-32H,1,6-10,13-16,18,29H2,2-4H3/t20-,23+,24-,25?,26+,27-,28?/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O
InChI: InChI=1S/C21H23NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,22,23)(H,24,25)/t18-,19-/m1/s1
SMILES: CC1=N[C@H]([C@@H]([C@@H](C1C(=O)C)C2=CN=CC=C2)C#N)[S-]
InChI: InChI=1S/C14H15N3OS/c1-8-12(9(2)18)13(10-4-3-5-16-7-10)11(6-15)14(19)17-8/h3-5,7,11-14,19H,1-2H3/p-1/t11-,12?,13+,14+/m1/s1
SMILES: COC1=C(C2=C(C[C@@H]3[C@@H](CC4=CC5=C(C=C42)OCO5)COC3=O)C=C1)OC
InChI: InChI=1S/C21H20O6/c1-23-16-4-3-11-6-15-13(9-25-21(15)22)5-12-7-17-18(27-10-26-17)8-14(12)19(11)20(16)24-2/h3-4,7-8,13,15H,5-6,9-10H2,1-2H3/t13-,15+/m0/s1
SMILES: CCCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=C(C=C5)N(C)C
InChI: InChI=1S/C28H28N4O6/c1-4-16-37-23-14-12-20(13-15-23)30-27(33)24-25(18-8-10-19(11-9-18)29(2)3)31(38-26(24)28(30)34)21-6-5-7-22(17-21)32(35)36/h5-15,17,24-26H,4,16H2,1-3H3/t24-,25-,26-/m0/s1
SMILES: CC1=CC(=NO1)N2C(=O)[C@H]3CC[C@H](C[C@@H]3C2=O)C4=CC=CC=C4
InChI: InChI=1S/C18H18N2O3/c1-11-9-16(19-23-11)20-17(21)14-8-7-13(10-15(14)18(20)22)12-5-3-2-4-6-12/h2-6,9,13-15H,7-8,10H2,1H3/t13-,14+,15+/m1/s1
SMILES: C1CCC(CC1)N(C2CCCCC2)C(=O)CN3C(=O)[C@@H]4CC=C(C[C@H]4C3=O)Cl
InChI: InChI=1S/C22H31ClN2O3/c23-15-11-12-18-19(13-15)22(28)24(21(18)27)14-20(26)25(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11,16-19H,1-10,12-14H2/t18-,19-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]([C@H]1C=C)CC(=O)O2
InChI: InChI=1S/C15H26O3Si/c1-7-10-11-8-14(16)17-12(11)9-13(10)18-19(5,6)15(2,3)4/h7,10-13H,1,8-9H2,2-6H3/t10-,11-,12+,13-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=CC5=CC=NC=C5)C4=O)C
InChI: InChI=1S/C25H29NO2/c1-24-9-5-19(27)15-18(24)3-4-20-21(24)6-10-25(2)22(20)14-17(23(25)28)13-16-7-11-26-12-8-16/h7-8,11-13,15,20-22H,3-6,9-10,14H2,1-2H3/t20-,21+,22+,24+,25+/m1/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=CN=CC=C4)CSC5=C(C=CC=N5)C(=O)O
InChI: InChI=1S/C31H29N3O6S/c1-19-26(18-41-29-25(30(37)38)5-3-15-33-29)39-31(40-27(19)21-8-6-20(17-35)7-9-21)22-10-12-24(13-11-22)34-28(36)23-4-2-14-32-16-23/h2-16,19,26-27,31,35H,17-18H2,1H3,(H,34,36)(H,37,38)/t19-,26+,27+,31+/m1/s1
SMILES: C1C[C@H]2[C@H](N(N=C2/C(=C/C3=CC=CC=C3)/C1)C(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5
InChI: InChI=1S/C27H23ClN2O/c28-23-16-14-21(15-17-23)27(31)30-26(20-10-5-2-6-11-20)24-13-7-12-22(25(24)29-30)18-19-8-3-1-4-9-19/h1-6,8-11,14-18,24,26H,7,12-13H2/b22-18+/t24-,26-/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1/C(=N\NC(=O)[C@H]3COC4=CC=CC=C4O3)/C2
InChI: InChI=1S/C16H16N2O3/c19-16(18-17-12-8-10-4-3-5-11(10)12)15-9-20-13-6-1-2-7-14(13)21-15/h1-4,6-7,10-11,15H,5,8-9H2,(H,18,19)/b17-12-/t10-,11-,15+/m0/s1
SMILES: CCCNC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H25N3O8/c1-5-7-19-14-6-8-21(18(25)20-14)17-16(28-12(4)24)15(27-11(3)23)13(29-17)9-26-10(2)22/h6,8,13,15-17H,5,7,9H2,1-4H3,(H,19,20,25)/t13-,15-,16-,17-/m1/s1
SMILES: B(C1=CC(=CC=C1)COC2=C(C=C(C=C2Cl)C(=CCC[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5CC[C@@H]6C(C)CCCC(C)C)C)C)C7=CC(=C(C(=C7)Cl)OCC8=CC=CC(=C8)B(O)O)C(=O)O)C(=O)O)(O)O
InChI: InChI=1S/C59H74B2Cl2O10/c1-35(2)10-6-11-36(3)49-20-21-50-46-19-18-42-26-37(22-24-58(42,4)51(46)23-25-59(49,50)5)12-9-17-45(40-29-47(56(64)65)54(52(62)31-40)72-33-38-13-7-15-43(27-38)60(68)69)41-30-48(57(66)67)55(53(63)32-41)73-34-39-14-8-16-44(28-39)61(70)71/h7-8,13-17,27-32,35-37,42,46,49-51,68-71H,6,9-12,18-26,33-34H2,1-5H3,(H,64,65)(H,66,67)/t36?,37-,42-,46-,49+,50-,51-,58-,59+/m0/s1
SMILES: CC[C@H]1CC[C@@H]2[C@@]1(C[C@]([C@H]3[C@H]2CCC4=C3C=CC(=C4)O)(C)O)C
InChI: InChI=1S/C21H30O2/c1-4-14-6-10-18-17-8-5-13-11-15(22)7-9-16(13)19(17)21(3,23)12-20(14,18)2/h7,9,11,14,17-19,22-23H,4-6,8,10,12H2,1-3H3/t14-,17-,18-,19+,20+,21-/m0/s1
SMILES: C=C1[C@H](C[C@@H]([C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)O)O)O)O)CCO)OC(=O)C4=CC=C(C=C4)O
InChI: InChI=1S/C29H34O12/c1-15-21(18(10-11-30)12-22(15)40-28(37)17-4-8-20(32)9-5-17)13-39-29-26(35)25(34)24(33)23(41-29)14-38-27(36)16-2-6-19(31)7-3-16/h2-9,18,21-26,29-35H,1,10-14H2/t18-,21+,22-,23+,24+,25-,26+,29+/m0/s1
SMILES: CC1=CC2=C(C=C1)N=C(S2)NC(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C(=O)[O-])O4
InChI: InChI=1S/C16H14N2O4S/c1-7-2-3-8-11(6-7)23-16(17-8)18-14(19)12-9-4-5-10(22-9)13(12)15(20)21/h2-6,9-10,12-13H,1H3,(H,20,21)(H,17,18,19)/p-1/t9-,10+,12+,13+/m1/s1
SMILES: CC(=C)C1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO
InChI: InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20?,21?,22?,23?,24-,25?,27-,28+,29+,30+/m0/s1
SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]([C@@H]3/C=C/4\C(=O)C5=CC=CC=C5N4)(C)C(=O)O)O
InChI: InChI=1S/C26H33NO4/c1-25-11-9-16(28)13-15(25)7-8-17-19(25)10-12-26(2,24(30)31)20(17)14-22-23(29)18-5-3-4-6-21(18)27-22/h3-6,14-17,19-20,27-28H,7-13H2,1-2H3,(H,30,31)/b22-14+/t15-,16-,17-,19+,20-,25+,26+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C26H23N5O7/c1-15(32)36-21-20(38-26(34)17-10-6-3-7-11-17)18(12-35-25(33)16-8-4-2-5-9-16)37-24(21)31-14-30-19-22(27)28-13-29-23(19)31/h2-11,13-14,18,20-21,24H,12H2,1H3,(H2,27,28,29)/t18-,20+,21-,24-/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@@](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)(C)C(C(C(=O)C5=C(C=CC(=C5)OC)OC)(F)F)O
InChI: InChI=1S/C25H32F2O8/c1-13-6-9-18-23(3,33-21-24(18)16(13)10-11-22(2,32-21)34-35-24)20(29)25(26,27)19(28)15-12-14(30-4)7-8-17(15)31-5/h7-8,12-13,16,18,20-21,29H,6,9-11H2,1-5H3/t13-,16+,18+,20?,21+,22+,23+,24-/m1/s1
SMILES: CCC(=O)N1C(=O)C2=CC=CC=C2O[C@@]13C[C@H](CC[C@@H]3C(C)C)C
InChI: InChI=1S/C20H27NO3/c1-5-18(22)21-19(23)15-8-6-7-9-17(15)24-20(21)12-14(4)10-11-16(20)13(2)3/h6-9,13-14,16H,5,10-12H2,1-4H3/t14-,16+,20+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NCCC3=CC=CC=C3C
InChI: InChI=1S/C20H27N3O3/c1-14-7-3-4-9-16(14)10-12-21-17(24)13-23-18(25)20(22-19(23)26)11-6-5-8-15(20)2/h3-4,7,9,15H,5-6,8,10-13H2,1-2H3,(H,21,24)(H,22,26)/t15-,20-/m1/s1
SMILES: C[C@@H]1[C@H]([C@H]([C@H](CC1=O)C(=O)O)C(=O)O)C2=CC=CC=C2
InChI: InChI=1S/C15H16O5/c1-8-11(16)7-10(14(17)18)13(15(19)20)12(8)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,17,18)(H,19,20)/t8-,10-,12-,13-/m0/s1
SMILES: C[C@]1([C@@H](N2[C@@H]([C@@H](C2=O)NC(=O)COC3=CC=CC=C3)S[C@@H]1Br)C(=O)OC(C)(C)C)Br
InChI: InChI=1S/C20H24Br2N2O5S/c1-19(2,3)29-17(27)14-20(4,22)18(21)30-16-13(15(26)24(14)16)23-12(25)10-28-11-8-6-5-7-9-11/h5-9,13-14,16,18H,10H2,1-4H3,(H,23,25)/t13-,14+,16-,18+,20-/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2O)C=C[C@]45[C@@]3(CC6C=NOC6[C@H]4O5)C
InChI: InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(23-20)16-11(10-21-24-16)9-19(14,20)2/h5,8,10-17,22H,3-4,6-7,9H2,1-2H3/t11?,12?,13?,14?,15-,16?,17+,18-,19+,20+/m0/s1
SMILES: CN1C[C@H]2[C@H](N(N=C2/C(=C/C3=CC=CC=C3)/C1)C(=N)SC)C4=CC=CC=C4
InChI: InChI=1S/C22H24N4S/c1-25-14-18(13-16-9-5-3-6-10-16)20-19(15-25)21(17-11-7-4-8-12-17)26(24-20)22(23)27-2/h3-13,19,21,23H,14-15H2,1-2H3/b18-13+,23-22?/t19-,21-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=C(C=C5)OC)O)C(=O)N(C4=O)CC6=CC=CC=C6
InChI: InChI=1S/C31H27NO6/c1-16-12-25(34)28-23(29(16)35)14-22-19(26(28)20-9-8-18(38-2)13-24(20)33)10-11-21-27(22)31(37)32(30(21)36)15-17-6-4-3-5-7-17/h3-10,12-13,21-22,26-27,33H,11,14-15H2,1-2H3/t21-,22+,26+,27-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=NC=C(C(=C2OCC3=CC=CC=C3)OC)OC)CC4=CC=CC=C4)OC(=O)C(C)C
InChI: InChI=1S/C34H38N2O10/c1-20(2)32(38)46-28-21(3)45-34(40)25(19-44-33(39)24(28)16-22-12-8-6-9-13-22)36-31(37)27-30(29(42-5)26(41-4)17-35-27)43-18-23-14-10-7-11-15-23/h6-15,17,20-21,24-25,28H,16,18-19H2,1-5H3,(H,36,37)/t21-,24+,25-,28-/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@H]([C@@H]([C@H]2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C19H23NO9/c1-25-11-8-6-10(7-9-11)20-14(18(23)28-4)12(16(21)26-2)13(17(22)27-3)15(20)19(24)29-5/h6-9,12-15H,1-5H3/t12-,13-,14-,15-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)O)OC(=O)C
InChI: InChI=1S/C20H29NO13/c1-9(22)21-16-14(31-11(3)24)7-20(28,19(27)29-6)34-18(16)17(33-13(5)26)15(32-12(4)25)8-30-10(2)23/h14-18,28H,7-8H2,1-6H3,(H,21,22)/t14-,15+,16+,17+,18+,20-/m0/s1
SMILES: CO[C@]12CC(=O)O[C@]13C(=O)C4=CC=CC=C4C(=O)[C@@]3(CO2)O
InChI: InChI=1S/C15H12O7/c1-20-14-6-10(16)22-15(14)12(18)9-5-3-2-4-8(9)11(17)13(15,19)7-21-14/h2-5,19H,6-7H2,1H3/t13-,14+,15+/m1/s1
SMILES: C[C@]12CCC(=O)C[C@@H]1CCC3C2([C@H](C[C@]4(C3C[C@H]5[C@]4(OC(O5)(C)C)C(=O)COP(=O)(O)O)C)O)F
InChI: InChI=1S/C24H36FO9P/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31/h13,15-17,19,27H,5-12H2,1-4H3,(H2,29,30,31)/t13-,15?,16?,17-,19-,21-,22-,23?,24+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CN2N=C(N=N2)C3=CC=C(C=C3)C(=O)N
InChI: InChI=1S/C18H24N6O2/c1-11-4-3-5-15(12(11)2)20-16(25)10-24-22-18(21-23-24)14-8-6-13(7-9-14)17(19)26/h6-9,11-12,15H,3-5,10H2,1-2H3,(H2,19,26)(H,20,25)/t11-,12-,15+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NC3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C17H19Cl2NO3/c18-14-4-3-13(8-15(14)19)20-16(21)9-23-17(22)7-12-6-10-1-2-11(12)5-10/h3-4,8,10-12H,1-2,5-7,9H2,(H,20,21)/t10-,11+,12+/m0/s1
SMILES: CCOC(=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/C19H25N3O4/c1-2-26-19(25)12-7-9-13(10-8-12)20-17(23)11-16-18(24)22-15-6-4-3-5-14(15)21-16/h7-10,14-16,21H,2-6,11H2,1H3,(H,20,23)(H,22,24)/p+1/t14-,15+,16+/m1/s1
SMILES: CC1=CC(=C(C=C1)C)NC(=O)C2[C@@H]3[C@@H]2CC/C=C\CC/C=C/CC3
InChI: InChI=1S/C22H29NO/c1-16-13-14-17(2)20(15-16)23-22(24)21-18-11-9-7-5-3-4-6-8-10-12-19(18)21/h5-8,13-15,18-19,21H,3-4,9-12H2,1-2H3,(H,23,24)/b7-5-,8-6+/t18-,19-,21?/m0/s1
SMILES: CC(=O)O[C@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4(C(=CC=C4OC(=O)C)[C@@H]3CC=C2C1)C)C)OC(=O)C
InChI: InChI=1S/C25H32O6/c1-14(26)29-18-12-17-6-7-19-20-8-9-22(30-15(2)27)24(20,4)11-10-21(19)25(17,5)23(13-18)31-16(3)28/h6,8-9,18-19,21,23H,7,10-13H2,1-5H3/t18-,19+,21+,23+,24+,25+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)COC2=CC(=C(C=C2)Cl)C
InChI: InChI=1S/C18H24ClNO4/c1-12-5-3-4-6-16(12)20-17(21)10-24-18(22)11-23-14-7-8-15(19)13(2)9-14/h7-9,12,16H,3-6,10-11H2,1-2H3,(H,20,21)/t12-,16-/m1/s1
SMILES: CCN1C(=O)[C@@H](C(=O)NC1=S)C=N[C@H]2CCC[C@@H]([C@@H]2C)C
InChI: InChI=1S/C15H23N3O2S/c1-4-18-14(20)11(13(19)17-15(18)21)8-16-12-7-5-6-9(2)10(12)3/h8-12H,4-7H2,1-3H3,(H,17,19,21)/t9-,10-,11+,12-/m0/s1
SMILES: CC1=CC(=C(C=C1)OCC2=NN=C(N2N)SCC(=O)N3CC[C@@H]4CCCC[C@H]4C3)C
InChI: InChI=1S/C22H31N5O2S/c1-15-7-8-19(16(2)11-15)29-13-20-24-25-22(27(20)23)30-14-21(28)26-10-9-17-5-3-4-6-18(17)12-26/h7-8,11,17-18H,3-6,9-10,12-14,23H2,1-2H3/t17-,18-/m0/s1
SMILES: CCOC(=O)[C@]1([C@@]2(CCCCC3=C2C(=CC=C3)O1)O)C4=CC=CC=C4
InChI: InChI=1S/C21H22O4/c1-2-24-19(22)21(16-11-4-3-5-12-16)20(23)14-7-6-9-15-10-8-13-17(25-21)18(15)20/h3-5,8,10-13,23H,2,6-7,9,14H2,1H3/t20-,21-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=S)NC2=C(C=CC(=C2)S(=O)(=O)N(C)C)C
InChI: InChI=1S/C18H29N3O2S2/c1-12-7-6-8-16(14(12)3)19-18(24)20-17-11-15(10-9-13(17)2)25(22,23)21(4)5/h9-12,14,16H,6-8H2,1-5H3,(H2,19,20,24)/t12-,14+,16+/m1/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)CN7CCC8(CC7)OCCO8
InChI: InChI=1S/C46H49N3O7/c1-32-42(30-49-25-23-46(24-26-49)52-27-28-53-46)55-44(56-43(32)35-13-11-33(31-50)12-14-35)36-17-15-34(16-18-36)41-10-6-5-7-37(41)29-47-45(51)48-38-19-21-40(22-20-38)54-39-8-3-2-4-9-39/h2-22,32,42-44,50H,23-31H2,1H3,(H2,47,48,51)/t32-,42+,43+,44+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=C(C=C5)C=C)C6=C(C=C(C=C6)O)OC
InChI: InChI=1S/C32H27NO6/c1-4-17-5-7-18(8-6-17)33-31(37)22-12-11-20-23(28(22)32(33)38)15-24-25(35)13-16(2)30(36)29(24)27(20)21-10-9-19(34)14-26(21)39-3/h4-11,13-14,22-23,27-28,34H,1,12,15H2,2-3H3/t22-,23+,27+,28-/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@H]([C@H](C)/C=C(\C)/C=C/C(=O)[C@@H](C)[C@@H]1[C@@H](OC(O1)(C)C)/C=C(/C=C/CCC(=O)OCC2=CC=CC=C2)\Br)[C@@H](C)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C54H75BrO7Si2/c1-13-63(14-2,15-3)62-51(43(7)61-64(53(8,9)10,46-30-21-17-22-31-46)47-32-23-18-24-33-47)41(5)37-40(4)35-36-48(56)42(6)52-49(59-54(11,12)60-52)38-45(55)29-25-26-34-50(57)58-39-44-27-19-16-20-28-44/h16-25,27-33,35-38,41-43,49,51-52H,13-15,26,34,39H2,1-12H3/b29-25+,36-35+,40-37+,45-38-/t41-,42-,43-,49+,51+,52-/m1/s1
SMILES: C[C@@H](C(=O)OCC1=NC=C(O1)C2=CC=CC=C2)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H22N2O5/c1-13(23-19(24)15-9-5-6-10-16(15)20(23)25)21(26)27-12-18-22-11-17(28-18)14-7-3-2-4-8-14/h2-4,7-8,11,13,15-16H,5-6,9-10,12H2,1H3/t13-,15-,16+/m0/s1
SMILES: CCOC(=O)C1=NN([C@H]2[C@H]1C(=O)N(C2=O)C3=CC=CC=C3)C4=CC=C(C=C4)OC
InChI: InChI=1S/C21H19N3O5/c1-3-29-21(27)17-16-18(24(22-17)14-9-11-15(28-2)12-10-14)20(26)23(19(16)25)13-7-5-4-6-8-13/h4-12,16,18H,3H2,1-2H3/t16-,18-/m0/s1
SMILES: CC[C@]1(C=C([C@@H]2[C@H](C(=O)[C@@H]([C@H]2[C@]1(CC)C(=O)O)C)C)C)/C=C/C3=CC=CC=C3
InChI: InChI=1S/C25H32O3/c1-6-24(14-13-19-11-9-8-10-12-19)15-16(3)20-17(4)22(26)18(5)21(20)25(24,7-2)23(27)28/h8-15,17-18,20-21H,6-7H2,1-5H3,(H,27,28)/b14-13+/t17-,18-,20-,21-,24-,25-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3CC[C@H]([C@H](O3)CC(=O)O[C@H]4CCCC[C@@H]4C(C)(C)C5=CC=CC=C5)O[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
InChI: InChI=1S/C55H70O5Si2/c1-53(2,3)61(44-28-16-10-17-29-44,45-30-18-11-19-31-45)57-41-43-38-39-50(60-62(54(4,5)6,46-32-20-12-21-33-46)47-34-22-13-23-35-47)51(58-43)40-52(56)59-49-37-25-24-36-48(49)55(7,8)42-26-14-9-15-27-42/h9-23,26-35,43,48-51H,24-25,36-41H2,1-8H3/t43-,48+,49+,50-,51-/m1/s1
SMILES: C[C@H](C[C@H]([C@H](C)C(=C)COC(=O)C(C)(C)C)OC(=O)[C@@](C1=CC=CC=C1)(C(F)(F)F)OC)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\Br)C
InChI: InChI=1S/C35H48BrF3O5/c1-22(27-16-17-28-25(20-36)13-12-18-33(27,28)7)19-29(24(3)23(2)21-43-30(40)32(4,5)6)44-31(41)34(42-8,35(37,38)39)26-14-10-9-11-15-26/h9-11,14-15,20,22,24,27-29H,2,12-13,16-19,21H2,1,3-8H3/b25-20+/t22-,24-,27-,28+,29-,33-,34+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=CC(=C(C=C34)OCC(F)(F)F)OS(=O)(=O)N
InChI: InChI=1S/C20H26F3NO5S/c1-19-7-6-12-13(15(19)4-5-18(19)25)3-2-11-8-17(29-30(24,26)27)16(9-14(11)12)28-10-20(21,22)23/h8-9,12-13,15,18,25H,2-7,10H2,1H3,(H2,24,26,27)/t12?,13?,15?,18-,19-/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H](C=CO3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C47H50O9/c48-43-46(54-32-39-24-14-5-15-25-39)45(53-31-38-22-12-4-13-23-38)42(33-49-28-35-16-6-1-7-17-35)56-47(43)55-34-41-44(52-30-37-20-10-3-11-21-37)40(26-27-50-41)51-29-36-18-8-2-9-19-36/h1-27,40-48H,28-34H2/t40-,41-,42-,43+,44+,45-,46-,47-/m1/s1
SMILES: COC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C18H17NO5S2/c1-24-18(23)14-12(13-7-4-8-25-13)9-26-16(14)19-15(20)10-5-2-3-6-11(10)17(21)22/h2-4,7-11H,5-6H2,1H3,(H,19,20)(H,21,22)/p-1/t10-,11+/m0/s1
SMILES: C1CCN(CC1)[C@H]2[C@H](S(=O)(=O)OC3=C2CCCC3)C4=CC=CC=C4
InChI: InChI=1S/C19H25NO3S/c21-24(22)19(15-9-3-1-4-10-15)18(20-13-7-2-8-14-20)16-11-5-6-12-17(16)23-24/h1,3-4,9-10,18-19H,2,5-8,11-14H2/t18-,19-/m1/s1
SMILES: CCCCN[C@@H]1[C@H](O[C@H]([C@H]1O)N2C=NC3=C(N=CN=C32)NC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)OC)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC
InChI: InChI=1S/C54H54N6O5/c1-4-5-34-55-47-46(35-64-54(41-22-14-8-15-23-41,42-24-16-9-17-25-42)43-28-32-45(63-3)33-29-43)65-52(49(47)61)60-37-58-48-50(56-36-57-51(48)60)59-53(38-18-10-6-11-19-38,39-20-12-7-13-21-39)40-26-30-44(62-2)31-27-40/h6-33,36-37,46-47,49,52,55,61H,4-5,34-35H2,1-3H3,(H,56,57,59)/t46-,47-,49+,52-/m1/s1
SMILES: C1=C(NC=C1Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H]2C3=CN=C(N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br.Cl.Cl
InChI: InChI=1S/C22H24Br2N10O2.2ClH/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15;;/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34);2*1H/t11-,12-,17-,18-;;/m1../s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)CO)O
InChI: InChI=1S/C21H30O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,14-16,18,22-23,25,27H,2-7,9-11H2,1H3/t14-,15-,16-,18+,19-,20+,21-/m0/s1
SMILES: COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N3C(=NN=N3)OC4=CC=C(C=C4)N5C=CN=C5
InChI: InChI=1S/C19H21N7O5/c1-28-10-16(27)21-14-8-29-18-15(9-30-17(14)18)26-19(22-23-24-26)31-13-4-2-12(3-5-13)25-7-6-20-11-25/h2-7,11,14-15,17-18H,8-10H2,1H3,(H,21,27)/t14-,15-,17+,18+/m0/s1
SMILES: CC1=NC(=CS1)C2=CC=C(S2)CNC(=O)CCN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C20H23N3O3S2/c1-12-22-16(11-27-12)17-7-6-13(28-17)10-21-18(24)8-9-23-19(25)14-4-2-3-5-15(14)20(23)26/h6-7,11,14-15H,2-5,8-10H2,1H3,(H,21,24)/t14-,15+
SMILES: CCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)N(N=C3C(=O)OC)CCC(=O)C
InChI: InChI=1S/C19H21N3O6/c1-4-28-13-7-5-12(6-8-13)22-17(24)14-15(19(26)27-3)20-21(10-9-11(2)23)16(14)18(22)25/h5-8,14,16H,4,9-10H2,1-3H3/t14-,16+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)C2=C(C3=CC=CC=C3C=C2)O)C(=O)[O-]
InChI: InChI=1S/C18H18O4/c19-16-12-6-2-1-5-11(12)9-10-15(16)17(20)13-7-3-4-8-14(13)18(21)22/h1-2,5-6,9-10,13-14,19H,3-4,7-8H2,(H,21,22)/p-1/t13-,14-/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@H]1OC(=O)C)OC)CC[C@H]2[C@@H](C=C[C@@H](O2)OC)OC(=O)C3=CC=C(C=C3)OC)OC(=O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C34H40O14/c1-19(35)43-30-29(48-33(38)22-9-13-24(40-4)14-10-22)27(47-34(42-6)31(30)44-20(2)36)16-15-25-26(17-18-28(41-5)45-25)46-32(37)21-7-11-23(39-3)12-8-21/h7-14,17-18,25-31,34H,15-16H2,1-6H3/t25-,26+,27+,28+,29+,30-,31-,34-/m0/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCC=C2C=C)C
InChI: InChI=1S/C21H34/c1-7-18-9-8-14-21(6)19(12-13-20(18)21)17(5)11-10-16(4)15(2)3/h7,9-11,15-17,19-20H,1,8,12-14H2,2-6H3/b11-10+/t16-,17+,19+,20?,21+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](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)NC(=O)C)O)O
InChI: InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
SMILES: C1C[NH+](CC[NH+]1C[C@H]2C[C@H]3C[C@@H]2C=C3)CC4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H25N3O2/c23-22(24)19-3-1-2-16(12-19)13-20-6-8-21(9-7-20)14-18-11-15-4-5-17(18)10-15/h1-5,12,15,17-18H,6-11,13-14H2/p+2/t15-,17+,18-/m1/s1
SMILES: CC1=C(C=CC(=C1O)[C@@]23CCCC[C@H]2C4(CCCCC4)C5=C(O3)C(=C(C=C5)O)C)O
InChI: InChI=1S/C26H32O4/c1-16-20(27)11-9-18(23(16)29)26-15-7-4-8-22(26)25(13-5-3-6-14-25)19-10-12-21(28)17(2)24(19)30-26/h9-12,22,27-29H,3-8,13-15H2,1-2H3/t22-,26-/m0/s1
SMILES: CC(=CCC/C(=C/CCC(=C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)C)/C)C
InChI: InChI=1S/C30H48O/c1-21(2)11-9-12-22(3)13-10-14-23(4)24-15-16-26-29(24,7)19-17-25-28(5,6)27(31)18-20-30(25,26)8/h11,13,24-26H,4,9-10,12,14-20H2,1-3,5-8H3/b22-13+/t24-,25-,26-,29+,30-/m0/s1
SMILES: CC(=O)O[C@H]1CC2=C([C@H]3[C@@]1(C[C@@](CC3)(C)[Si](C)(C)O)O)C(=O)C4=C(C2=O)C(=CC=C4)O
InChI: InChI=1S/C23H28O7Si/c1-12(24)30-17-10-14-18(20(26)13-6-5-7-16(25)19(13)21(14)27)15-8-9-22(2,31(3,4)29)11-23(15,17)28/h5-7,15,17,25,28-29H,8-11H2,1-4H3/t15-,17-,22-,23+/m0/s1
SMILES: CCOC(=O)[C@]1([C@H]2[C@@H]1[C@@]([C@@H](C2)S(=O)(=O)CC3=CC(=C(C=C3)Cl)Cl)(C(=O)OCC)N)F
InChI: InChI=1S/C19H22Cl2FNO6S/c1-3-28-16(24)18(22)11-8-14(19(23,15(11)18)17(25)29-4-2)30(26,27)9-10-5-6-12(20)13(21)7-10/h5-7,11,14-15H,3-4,8-9,23H2,1-2H3/t11-,14-,15+,18-,19+/m1/s1
SMILES: C1[C@@H]([C@H]1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=CC=C3
InChI: InChI=1S/C16H16N2O3S/c17-22(20,21)13-8-6-12(7-9-13)18-16(19)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,18,19)(H2,17,20,21)/t14-,15+/m1/s1
SMILES: CCCC[N+](CC)(CC)COC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C.[I-]
InChI: InChI=1S/C29H48NO4.HI/c1-6-9-18-30(7-2,8-3)20-33-27(32)34-22-14-16-28(4)21(19-22)10-11-23-24-12-13-26(31)29(24,5)17-15-25(23)28;/h10,22-25H,6-9,11-20H2,1-5H3;1H/q+1;/p-1/t22-,23-,24-,25-,28-,29-;/m0./s1
SMILES: CC1C[C@H]2[C@H](C[C@]3(C1C(CC3OC(=O)C)OC(=O)C)C)C(C(=O)O2)C
InChI: InChI=1S/C19H28O6/c1-9-6-14-13(10(2)18(22)25-14)8-19(5)16(24-12(4)21)7-15(17(9)19)23-11(3)20/h9-10,13-17H,6-8H2,1-5H3/t9?,10?,13-,14+,15?,16?,17?,19-/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)CO
InChI: InChI=1S/C10H14N2O7/c13-2-4-1-12(10(18)11-8(4)17)9-7(16)6(15)5(3-14)19-9/h1,5-7,9,13-16H,2-3H2,(H,11,17,18)/t5-,6-,7+,9-/m1/s1
SMILES: CC(C)C1=C(C=C2C(=C1)CC[C@H]3[C@]2(CC(=O)CC3(C)C)C(=O)O)O
InChI: InChI=1S/C20H26O4/c1-11(2)14-7-12-5-6-17-19(3,4)9-13(21)10-20(17,18(23)24)15(12)8-16(14)22/h7-8,11,17,22H,5-6,9-10H2,1-4H3,(H,23,24)/t17-,20-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]2C[C@H]2O1)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C21H24O3/c1-15-20(22-13-16-8-4-2-5-9-16)21(18-12-19(18)24-15)23-14-17-10-6-3-7-11-17/h2-11,15,18-21H,12-14H2,1H3/t15-,18-,19+,20-,21-/m0/s1
SMILES: CCOC1=C(C(=CC(=C1)[C@@H]2C3=C(C[C@H]([C@@H](C3=O)C(=O)OC)C)NC(=C2C(=O)OCC)C)Cl)O
InChI: InChI=1S/C24H28ClNO7/c1-6-32-16-10-13(9-14(25)21(16)27)19-18(24(30)33-7-2)12(4)26-15-8-11(3)17(23(29)31-5)22(28)20(15)19/h9-11,17,19,26-27H,6-8H2,1-5H3/t11-,17+,19+/m1/s1
SMILES: CC(C(C)(C)[C@H]1COC(O[C@@H]1[C@@H]2[C@@H]([C@H](CC[C@@]2(C)COCC3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)(C)C)O
InChI: InChI=1S/C49H76O6Si2/c1-36(50)47(8,9)41-34-52-48(10,11)54-44(41)43-40(33-53-57(46(5,6)7,38-26-20-16-21-27-38)39-28-22-17-23-29-39)42(55-56(13,14)45(2,3)4)30-31-49(43,12)35-51-32-37-24-18-15-19-25-37/h15-29,36,40-44,50H,30-35H2,1-14H3/t36?,40-,41+,42+,43+,44+,49+/m1/s1
SMILES: CCC[C@H]1CCCCCCCCC[C@@H]([C@@H]([C@H](CCCCCCCCCCCCCC(=O)N2CCC[C@H]2C(=O)O1)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI: InChI=1S/C35H65NO15S3.3Na/c1-2-22-29-23-17-13-9-8-11-15-19-26-32(50-53(42,43)44)34(51-54(45,46)47)31(49-52(39,40)41)25-18-14-10-6-4-3-5-7-12-16-20-27-33(37)36-28-21-24-30(36)35(38)48-29;;;/h29-32,34H,2-28H2,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/t29-,30-,31-,32-,34+;;;/m0.../s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@H]5[C@]2(C(=O)C(=C(C5=O)C)C)C)C)O
InChI: InChI=1S/C26H29N3O6/c1-6-35-20-11-15(7-8-19(20)30)21-16-9-10-28-24(33)27(5)25(34)29(28)18(16)12-17-22(31)13(2)14(3)23(32)26(17,21)4/h7-9,11,17-18,21,30H,6,10,12H2,1-5H3/t17-,18+,21-,26+/m0/s1