EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CN2C(=O)[C@@](NC2=O)(C)CC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C21H27N3O5/c1-13-5-3-4-6-15(13)22-18(25)11-24-19(26)21(2,23-20(24)27)10-14-7-8-16-17(9-14)29-12-28-16/h7-9,13,15H,3-6,10-12H2,1-2H3,(H,22,25)(H,23,27)/t13-,15-,21-/m1/s1
SMILES: C[C@@H]1[C@@](C(=O)CO1)(C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC=C(C=C3)OC(F)(F)F
InChI: InChI=1S/C23H23F3N2O6/c1-13-22(2,19(30)12-33-13)28-21(32)18(11-14-3-7-16(29)8-4-14)27-20(31)15-5-9-17(10-6-15)34-23(24,25)26/h3-10,13,18,29H,11-12H2,1-2H3,(H,27,31)(H,28,32)/t13-,18+,22-/m1/s1
SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2)OCC)N3[C@H]4CS(=O)(=O)C[C@@H]4CC3=O
InChI: InChI=1S/C23H26N2O6S/c1-3-30-20-12-18(25-19-14-32(28,29)13-16(19)10-22(25)26)21(31-4-2)11-17(20)24-23(27)15-8-6-5-7-9-15/h5-9,11-12,16,19H,3-4,10,13-14H2,1-2H3,(H,24,27)/t16-,19-/m0/s1
SMILES: CCOC(=O)[C@]1([C@@H](C[C@@]([C@@H]([C@@H]1C2=CC(=C(C=C2)Cl)Cl)C(=O)C3=CC=C(C=C3)Br)(C4=CC=C(C=C4)Br)O)C5=CC(=C(C=C5)Cl)Cl)C#N
InChI: InChI=1S/C35H25Br2Cl4NO4/c1-2-46-33(44)34(18-42)25(20-5-13-26(38)28(40)15-20)17-35(45,22-7-11-24(37)12-8-22)31(32(43)19-3-9-23(36)10-4-19)30(34)21-6-14-27(39)29(41)16-21/h3-16,25,30-31,45H,2,17H2,1H3/t25-,30-,31-,34-,35-/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)CNS(=O)(=O)C4=CC=CC=C4)CN5CCOCC5
InChI: InChI=1S/C30H36N2O6S/c1-22-28(20-32-15-17-36-18-16-32)37-30(38-29(22)25-11-9-24(21-33)10-12-25)26-13-7-23(8-14-26)19-31-39(34,35)27-5-3-2-4-6-27/h2-14,22,28-31,33H,15-21H2,1H3/t22-,28+,29+,30+/m1/s1
SMILES: CC1=C2C(=C(C=C1)[N+](=O)[O-])[C@@H]3C=CC[C@@H]3[C@H](N2)C4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C19H16Cl2N2O2/c1-10-5-8-16(23(24)25)17-12-3-2-4-13(12)19(22-18(10)17)14-7-6-11(20)9-15(14)21/h2-3,5-9,12-13,19,22H,4H2,1H3/t12-,13+,19+/m1/s1
SMILES: CN1CC[C@]23[C@@H]4[C@@H]5CC6=CC=CC=C6[C@H]([C@@H]5C=C2[C@H]1CC7=C3C(=C(C=C7)OC)O4)C#N
InChI: InChI=1S/C27H26N2O2/c1-29-10-9-27-21-13-18-19(11-15-5-3-4-6-17(15)20(18)14-28)26(27)31-25-23(30-2)8-7-16(24(25)27)12-22(21)29/h3-8,13,18-20,22,26H,9-12H2,1-2H3/t18-,19-,20-,22-,26+,27+/m1/s1
SMILES: C/C(=C\[C@H]1CC[C@]2([C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)/C=N/OCCN(C)C
InChI: InChI=1S/C27H46N2O3/c1-19(18-28-32-15-14-29(4)5)16-21-8-13-27(31)24-7-6-20-17-22(30)9-11-25(20,2)23(24)10-12-26(21,27)3/h16,18,20-24,30-31H,6-15,17H2,1-5H3/b19-16+,28-18+/t20-,21-,22+,23+,24-,25+,26-,27+/m1/s1
SMILES: C[C@H]1[C@H](O[C@]([C@@H]([C@H]1O[Si](C)(C)C(C)(C)C)C)([C@H]2[C@@H](OC(=O)O2)C[C@@H]([C@H](CC/C=C(\C)/C=C)O[Si](C)(C)C(C)(C)C)OC)OC)C[C@H](COC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C44H86O10Si3/c1-23-30(2)25-24-26-34(53-56(19,20)42(8,9)10)36(47-15)28-37-39(50-40(45)49-37)44(48-16)32(4)38(54-57(21,22)43(11,12)13)31(3)35(51-44)27-33(29-46-14)52-55(17,18)41(5,6)7/h23,25,31-39H,1,24,26-29H2,2-22H3/b30-25+/t31-,32+,33+,34-,35+,36-,37-,38-,39+,44+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2[C@H]([C@@H]([C@@H]3CO[C@H]2O3)NC(C)C)O
InChI: InChI=1S/C16H23NO6S/c1-9(2)17-13-12-8-21-16(22-12)15(14(13)18)23-24(19,20)11-6-4-10(3)5-7-11/h4-7,9,12-18H,8H2,1-3H3/t12-,13+,14-,15+,16-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@H](C)OC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)C
InChI: InChI=1S/C21H32N2O5S/c1-13-8-7-9-19(15(13)3)22-20(24)16(4)28-21(25)18-12-17(11-10-14(18)2)29(26,27)23(5)6/h10-13,15-16,19H,7-9H2,1-6H3,(H,22,24)/t13-,15-,16-,19+/m0/s1
SMILES: CC1=NOC2=C1[C@@H]([C@@H]3C(=O)CC(C=C3N2)(C)C)C4=CC=CC=C4
InChI: InChI=1S/C19H20N2O2/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)23-21-11)9-19(2,3)10-14(17)22/h4-9,16-17,20H,10H2,1-3H3/t16-,17-/m0/s1
SMILES: CCCCOCCCCCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI: InChI=1S/C24H38N2O6/c1-2-3-12-30-13-10-8-6-4-5-7-9-11-19-14-18-16-26(24(29)25-23(18)31-19)22-15-20(28)21(17-27)32-22/h14,16,20-22,27-28H,2-13,15,17H2,1H3/t20-,21+,22+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@@H]2[C@H]3CCCC[C@]3(CCN2C(=O)C4=CC(=CC=C4)F)O
InChI: InChI=1S/C24H28FNO4/c1-29-18-9-10-21(30-2)19(15-18)22-20-8-3-4-11-24(20,28)12-13-26(22)23(27)16-6-5-7-17(25)14-16/h5-7,9-10,14-15,20,22,28H,3-4,8,11-13H2,1-2H3/t20-,22-,24-/m1/s1
SMILES: CCCCN1C2=C([C@@H]([C@@H](C(=O)N2)NC(=O)C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl)C(=O)N(C1=O)C
InChI: InChI=1S/C26H27ClN4O4/c1-4-5-14-31-22-20(25(34)30(3)26(31)35)19(16-10-12-18(27)13-11-16)21(24(33)29-22)28-23(32)17-8-6-15(2)7-9-17/h6-13,19,21H,4-5,14H2,1-3H3,(H,28,32)(H,29,33)/t19-,21-/m0/s1
SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CSC(=N3)N)OCC4=CSN=N4
InChI: InChI=1S/C22H25N7O8S3/c1-22(2,3)20(33)37-9-36-19(32)15-12(35-5-10-6-40-28-26-10)8-38-18-14(17(31)29(15)18)25-16(30)13(27-34-4)11-7-39-21(23)24-11/h6-7,14,18H,5,8-9H2,1-4H3,(H2,23,24)(H,25,30)/b27-13-/t14-,18-/m1/s1
SMILES: CC1=NN(C2=C1CCC23CCN(CC3)C[C@H]4C[C@@H](C[C@@H]4C5=CC(=CC=C5)F)N(C)[C@H](C(C)C)C(=O)O)C
InChI: InChI=1S/C30H43FN4O2/c1-19(2)27(29(36)37)33(4)24-16-22(26(17-24)21-7-6-8-23(31)15-21)18-35-13-11-30(12-14-35)10-9-25-20(3)32-34(5)28(25)30/h6-8,15,19,22,24,26-27H,9-14,16-18H2,1-5H3,(H,36,37)/t22-,24+,26-,27-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H38O2Si/c1-23(2,3)27(5,6)26-17-8-10-18-16(15-17)7-9-20-19(18)13-14-24(4)21(20)11-12-22(24)25/h8,10,15,19-22,25H,7,9,11-14H2,1-6H3/t19-,20-,21+,22+,24+/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC)O)O)OCC2=CC=CC=C2
InChI: InChI=1S/C14H20O5/c1-9-13(11(15)12(16)14(17-2)19-9)18-8-10-6-4-3-5-7-10/h3-7,9,11-16H,8H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1
SMILES: CC(=O)N1[C@@H]2[C@H]1[C@@H](O[C@@H]2C(=O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C14H25NO5Si/c1-8(16)15-9-10(15)13(19-11(9)12(17)18-5)20-21(6,7)14(2,3)4/h9-11,13H,1-7H3/t9-,10+,11+,13+,15?/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C)CCOC3=CC=C(C=C3)OC)OC(=O)C
InChI: InChI=1S/C23H28N2O9/c1-13-11-25(23(29)24-21(13)28)22-20(33-15(3)27)18(19(34-22)12-32-14(2)26)9-10-31-17-7-5-16(30-4)6-8-17/h5-8,11,18-20,22H,9-10,12H2,1-4H3,(H,24,28,29)/t18-,19-,20-,22-/m1/s1
SMILES: CC(C(O)O[C@@H]1CNC[C@@H]([C@H]1C2=CC=C(C=C2)OCCCOCC3=C(C=CC(=C3)F)OC)OCC4=CC5=CC=CC=C5C(=C4)OC)O
InChI: InChI=1S/C37H44FNO8/c1-24(40)37(41)47-35-21-39-20-34(46-22-25-17-27-7-4-5-8-31(27)33(18-25)43-3)36(35)26-9-12-30(13-10-26)45-16-6-15-44-23-28-19-29(38)11-14-32(28)42-2/h4-5,7-14,17-19,24,34-37,39-41H,6,15-16,20-23H2,1-3H3/t24?,34-,35+,36+,37?/m0/s1
SMILES: C1CCC(CC1)N(C2=CC=CC=C2)C(=O)COC(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C24H28N2O5/c27-21(26(17-9-3-1-4-10-17)18-11-5-2-6-12-18)16-31-22(28)15-25-23(29)19-13-7-8-14-20(19)24(25)30/h1,3-4,7-10,18-20H,2,5-6,11-16H2/t19-,20+
SMILES: CC1=CC[C@H]2[C@H](C=CC[C@@]([C@@H]1O)(C2(C)C)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H36O3Si/c1-14-11-12-15-16(23-24(7,8)18(2,3)4)10-9-13-20(22,17(14)21)19(15,5)6/h9-11,15-17,21-22H,12-13H2,1-8H3/t15-,16-,17+,20+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@H]2CC(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N\OCC4=CN=C(C=C4)N5C=CC(=N5)C(F)(F)F)/CO2)C)C)(C)O
InChI: InChI=1S/C43H61F3N6O11/c1-11-33-42(8,57)34-17-30(48-27(6)53)23(2)18-41(7,38(25(4)36(54)26(5)39(56)62-33)63-40-37(55)31(51(9)10)16-24(3)61-40)59-22-29(21-58-34)50-60-20-28-12-13-35(47-19-28)52-15-14-32(49-52)43(44,45)46/h12-15,19,23-26,31,33-34,37-38,40,55,57H,11,16-18,20-22H2,1-10H3/b48-30?,50-29-/t23-,24-,25+,26-,31+,33-,34-,37-,38-,40+,41-,42-/m1/s1
SMILES: C1=CC=C(C=C1)NC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)N
InChI: InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12+,15+/m0/s1
SMILES: COC1=C(C=C(C=C1)CCNC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)OC
InChI: InChI=1S/C20H24N2O5/c1-26-16-8-7-13(11-17(16)27-2)9-10-21-18(23)12-22-19(24)14-5-3-4-6-15(14)20(22)25/h3-4,7-8,11,14-15H,5-6,9-10,12H2,1-2H3,(H,21,23)/t14-,15-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-]
InChI: InChI=1S/C18H23N3O7/c1-11-5-3-4-6-13(11)19-18(24)20-16(22)10-28-17(23)12-7-8-15(27-2)14(9-12)21(25)26/h7-9,11,13H,3-6,10H2,1-2H3,(H2,19,20,22,24)/t11-,13+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CCCC[C@]3(CC[NH+]2CC#N)O
InChI: InChI=1S/C20H28N2O4/c1-24-16-12-14(13-17(25-2)19(16)26-3)18-15-6-4-5-7-20(15,23)8-10-22(18)11-9-21/h12-13,15,18,23H,4-8,10-11H2,1-3H3/p+1/t15-,18+,20-/m1/s1
SMILES: CCOC(=O)C1=C(NC2=C([C@H]1C3=CC(=CC=C3)OC)C(=O)[C@@H]([C@@H](C2)C)C(=O)OC)C
InChI: InChI=1S/C23H27NO6/c1-6-30-23(27)18-13(3)24-16-10-12(2)17(22(26)29-5)21(25)20(16)19(18)14-8-7-9-15(11-14)28-4/h7-9,11-12,17,19,24H,6,10H2,1-5H3/t12-,17-,19+/m1/s1
SMILES: CC(=O)O[C@H]1[C@H]2C(=CO1)CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)O)C
InChI: InChI=1S/C27H42O4/c1-16(28)31-23-22-17(15-30-23)8-9-19-26(5)13-10-18-24(2,3)11-7-12-25(18,4)20(26)14-21(29)27(19,22)6/h15,18-23,29H,7-14H2,1-6H3/t18-,19-,20+,21+,22+,23-,25-,26-,27+/m0/s1
SMILES: CC(=O)N[C@H]1[C@@H]([C@@H]2[C@@H](COC(O2)(C)C)O[C@H]1OC3=CC=C(C=C3)C(C)(C)C)O
InChI: InChI=1S/C21H31NO6/c1-12(23)22-16-17(24)18-15(11-25-21(5,6)28-18)27-19(16)26-14-9-7-13(8-10-14)20(2,3)4/h7-10,15-19,24H,11H2,1-6H3,(H,22,23)/t15-,16+,17+,18+,19-/m1/s1
SMILES: CCCCCCCC(=O)N(CCOC)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO
InChI: InChI=1S/C26H39IN2O6/c1-3-4-5-6-7-12-24(31)29(14-16-34-2)21-17-19(26(33)28-13-15-30)18-23(25(21)32)35-22-11-9-8-10-20(22)27/h8-11,18,21,23,25,30,32H,3-7,12-17H2,1-2H3,(H,28,33)/t21-,23+,25+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2CC(=O)NC3=CC(=CC=C3)S(=O)(=O)NC4=NCCC4
InChI: InChI=1S/C21H30N4O3S/c26-21(15-25-13-5-7-16-6-1-2-10-19(16)25)23-17-8-3-9-18(14-17)29(27,28)24-20-11-4-12-22-20/h3,8-9,14,16,19H,1-2,4-7,10-13,15H2,(H,22,24)(H,23,26)/t16-,19+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H](OC(O2)(C)C)C3=CC=CO3)C
InChI: InChI=1S/C14H20O5/c1-13(2)16-8-10(17-13)12-11(9-6-5-7-15-9)18-14(3,4)19-12/h5-7,10-12H,8H2,1-4H3/t10-,11-,12-/m1/s1
SMILES: C[N+](C)(C)C1C[C@@H]2[C@H](C1)OC(O2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C21H26NO2/c1-22(2,3)18-14-19-20(15-18)24-21(23-19,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20H,14-15H2,1-3H3/q+1/t18?,19-,20+
SMILES: CCC12[C@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC=CC(=C6)C
InChI: InChI=1S/C27H23NO2/c1-3-27-20-13-6-4-11-18(20)22(19-12-5-7-14-21(19)27)23-24(27)26(30)28(25(23)29)17-10-8-9-16(2)15-17/h4-15,22-24H,3H2,1-2H3/t22?,23-,24-,27?/m0/s1
SMILES: CC[C@H]1CN(CC[C@H]1CC(=O)N[C@H](CC(C)C)CO)C(=O)NC2=CC=CC(=C2)C(=O)OCC
InChI: InChI=1S/C25H39N3O5/c1-5-18-15-28(11-10-19(18)14-23(30)26-22(16-29)12-17(3)4)25(32)27-21-9-7-8-20(13-21)24(31)33-6-2/h7-9,13,17-19,22,29H,5-6,10-12,14-16H2,1-4H3,(H,26,30)(H,27,32)/t18-,19-,22+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]([C@@](CC3=NOC(=C23)C)(C)O)C(=O)C
InChI: InChI=1S/C18H21NO3/c1-10-5-7-13(8-6-10)16-15-12(3)22-19-14(15)9-18(4,21)17(16)11(2)20/h5-8,16-17,21H,9H2,1-4H3/t16-,17-,18+/m1/s1
SMILES: CC(C)[C@H](C(=O)[O-])N1[C@@H]2[C@@H](NC(=O)N2)NC1=O
InChI: InChI=1S/C9H14N4O4/c1-3(2)4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h3-6H,1-2H3,(H,11,17)(H,14,15)(H2,10,12,16)/p-1/t4-,5+,6-/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O)O
InChI: InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H](COC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C6=CC=CC=C6)O)NC(=O)OCC7=CC=CC=C7
InChI: InChI=1S/C46H46N2O9/c1-30-43(48-46(52)54-27-32-17-7-3-8-18-32)40(49)26-42(56-30)57-41(33-19-9-4-10-20-33)29-53-44(50)39(25-31-15-5-2-6-16-31)47-45(51)55-28-38-36-23-13-11-21-34(36)35-22-12-14-24-37(35)38/h2-24,30,38-43,49H,25-29H2,1H3,(H,47,51)(H,48,52)/t30-,39+,40-,41-,42-,43+/m0/s1
SMILES: CN1C2=CC=CC=C2N=C1CN(CCN3CCCC3)C(=O)[C@@H]4C[C@H]4C5=CC=CC=C5
InChI: InChI=1S/C25H30N4O/c1-27-23-12-6-5-11-22(23)26-24(27)18-29(16-15-28-13-7-8-14-28)25(30)21-17-20(21)19-9-3-2-4-10-19/h2-6,9-12,20-21H,7-8,13-18H2,1H3/t20-,21+/m0/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC(=C2)C3O[C@@H]([C@H]([C@@H](O3)C4=CC=C(C=C4)CO)C5=CC=CC=C5)CSC6=C(C=CC=N6)C(=O)O
InChI: InChI=1S/C39H34N2O7S/c1-24(43)28-10-6-13-31(21-28)41-36(44)29-11-5-12-30(20-29)39-47-33(23-49-37-32(38(45)46)14-7-19-40-37)34(26-8-3-2-4-9-26)35(48-39)27-17-15-25(22-42)16-18-27/h2-21,33-35,39,42H,22-23H2,1H3,(H,41,44)(H,45,46)/t33-,34-,35+,39?/m1/s1
SMILES: CC(C)C1=C(C(=CC=C1)N2[C-]=[N+]([C@@H]([C@H]2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC(=C5C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C39H46N2/c1-26(2)32-21-15-23-34(36(32)28(5)6)40-25-41(35-24-16-22-33(27(3)4)37(35)29(7)8)39(31-19-13-10-14-20-31)38(40)30-17-11-9-12-18-30/h9-24,26-29,38-39H,1-8H3/t38-,39-/m1/s1
SMILES: COCCOC(=O)[C@H]1[C@@H](NC(=O)NC1=C)C2=CC(=C(C=C2)OC)OC
InChI: InChI=1S/C17H22N2O6/c1-10-14(16(20)25-8-7-22-2)15(19-17(21)18-10)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,14-15H,1,7-8H2,2-4H3,(H2,18,19,21)/t14-,15+/m1/s1
SMILES: CC1=CC(=CC2=C1NC(=O)[C@]23[C@H]4[C@@H]([C@H](N3)[C@@H](C)O)C(=O)N(C4=O)CCOC)Cl
InChI: InChI=1S/C19H22ClN3O5/c1-8-6-10(20)7-11-14(8)21-18(27)19(11)13-12(15(22-19)9(2)24)16(25)23(17(13)26)4-5-28-3/h6-7,9,12-13,15,22,24H,4-5H2,1-3H3,(H,21,27)/t9-,12+,13+,15-,19-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CCCC[C@H]2N(CCCOC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)S(=O)(=O)C6=CC=C(C=C6)C
InChI: InChI=1S/C42H46N2O5S2/c1-33-23-27-38(28-24-33)50(45,46)43-40-21-12-13-22-41(40)44(51(47,48)39-29-25-34(2)26-30-39)31-14-32-49-42(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-11,15-20,23-30,40-41,43H,12-14,21-22,31-32H2,1-2H3/t40-,41-/m1/s1
SMILES: COC1=CC(=CC(=C1OP(=O)([O-])[O-])OC)[C@H]2[C@@H]3C(=COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@@H](O7)O)O)O.[Na+].[Na+]
InChI: InChI=1S/C28H29O17P.2Na/c1-36-16-3-10(4-17(37-2)24(16)45-46(33,34)35)19-11-5-14-15(41-9-40-14)6-12(11)23(13-7-38-26(31)20(13)19)43-27-22(30)21(29)25-18(42-27)8-39-28(32)44-25;;/h3-7,18-23,25,27-30,32H,8-9H2,1-2H3,(H2,33,34,35);;/q;2*+1/p-2/t18-,19-,20+,21-,22-,23-,25-,27-,28+;;/m1../s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)CCC(=O)O)CN5[C@@H]6CCCC[C@@H]6CC[C@@H]5C(=O)NC(C)(C)C
InChI: InChI=1S/C44H57N3O7/c1-28-38(26-47-36-14-6-5-10-31(36)19-20-37(47)42(52)46-44(2,3)4)53-43(54-41(28)32-17-15-29(27-48)16-18-32)35-13-8-12-34(24-35)33-11-7-9-30(23-33)25-45-39(49)21-22-40(50)51/h7-9,11-13,15-18,23-24,28,31,36-38,41,43,48H,5-6,10,14,19-22,25-27H2,1-4H3,(H,45,49)(H,46,52)(H,50,51)/t28-,31+,36+,37+,38+,41+,43+/m0/s1
SMILES: C[C@@]12[C@H]3[C@H](CC(C3=O)(C)C)[C@@H](O1)[C@](C24CC4)(C)O
InChI: InChI=1S/C15H22O3/c1-12(2)7-8-9(10(12)16)14(4)15(5-6-15)13(3,17)11(8)18-14/h8-9,11,17H,5-7H2,1-4H3/t8-,9-,11+,13-,14-/m0/s1
SMILES: CC(C)O/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/SC4=NN5C=C[N+](=C5C=C4)C)C(=O)O
InChI: InChI=1S/C23H23N9O5S3/c1-11(2)37-28-15(18-26-23(24)40-29-18)19(33)25-16-20(34)32-17(22(35)36)12(10-39-21(16)32)6-9-38-13-4-5-14-30(3)7-8-31(14)27-13/h4-9,11,16,21H,10H2,1-3H3,(H3-,24,25,26,29,33,35,36)/p+1/b9-6+,28-15-/t16-,21-/m1/s1
SMILES: C[C@H](CCCC(C)C(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
InChI: InChI=1S/C28H42O3/c1-18(7-6-8-19(2)26(30)31-5)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,3)25(22)14-16-28(23,24)4/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t18-,19?,22+,23-,24+,25+,27+,28-/m1/s1
SMILES: C[C@H]1C(CC[C@]2(C1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@](C5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C)CO
InChI: InChI=1S/C30H50O3/c1-19-20(17-31)9-12-26(2)15-16-29(5)21(25(19)26)7-8-23-27(3)13-11-24(33)28(4,18-32)22(27)10-14-30(23,29)6/h7,19-20,22-25,31-33H,8-18H2,1-6H3/t19-,20?,22?,23+,24-,25?,26+,27-,28+,29+,30+/m0/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)OC5=CC=CC(=C5)[N+](=O)[O-])CCCCO)CCCCO)OCC=C)SC6=CC=CC=C6
InChI: InChI=1S/C43H52N2O8S/c1-5-24-50-43-39(54-33-17-7-6-8-18-33)28-37(44-53-42(2,3)4)35-25-29(14-9-11-22-46)34(19-10-12-23-47)40(41(35)43)36-27-32(20-21-38(36)52-43)51-31-16-13-15-30(26-31)45(48)49/h5-8,13,15-18,20-21,25-27,29,34,39-41,46-47H,1,9-12,14,19,22-24,28H2,2-4H3/t29-,34+,39-,40+,41+,43+/m0/s1
SMILES: CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]3(C4=C(C(=CC=C4)Cl)NC3=O)N[C@H]2C(C)C
InChI: InChI=1S/C20H24ClN3O3/c1-5-10(4)24-17(25)13-14(18(24)26)20(23-15(13)9(2)3)11-7-6-8-12(21)16(11)22-19(20)27/h6-10,13-15,23H,5H2,1-4H3,(H,22,27)/t10-,13-,14-,15-,20+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)C2=CC(=NC(=C2)Cl)Cl
InChI: InChI=1S/C16H20Cl2N2O3/c1-9-4-3-5-12(10(9)2)19-15(21)8-23-16(22)11-6-13(17)20-14(18)7-11/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,19,21)/t9-,10+,12+/m1/s1
SMILES: CC1=C(C(=CN1C2CCOC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC4=CC5=C(CCC5)C=C4
InChI: InChI=1S/C25H33NO7/c1-14-19(10-15-5-6-16-3-2-4-17(16)9-15)20(11-26(14)18-7-8-31-13-18)32-25-24(30)23(29)22(28)21(12-27)33-25/h5-6,9,11,18,21-25,27-30H,2-4,7-8,10,12-13H2,1H3/t18?,21-,22-,23+,24-,25-/m1/s1
SMILES: C[C@]12CCC[C@@]3([C@@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4CN5CCN(CC5)C6=CC=CC=N6)CO3
InChI: InChI=1S/C24H33N3O3/c1-23-6-4-7-24(16-29-24)20(23)13-17-18(22(28)30-19(17)14-23)15-26-9-11-27(12-10-26)21-5-2-3-8-25-21/h2-3,5,8,17-20H,4,6-7,9-16H2,1H3/t17-,18-,19-,20-,23-,24+/m1/s1
SMILES: COC(=O)C1=CC2=C(C=C1)N([C@H]([C@H]3[C@@H]2N(CC3)C(=O)OCC4=CC=CC=C4)/C=C\C#N)C(=O)C(F)(F)F
InChI: InChI=1S/C26H22F3N3O5/c1-36-23(33)17-9-10-21-19(14-17)22-18(20(8-5-12-30)32(21)24(34)26(27,28)29)11-13-31(22)25(35)37-15-16-6-3-2-4-7-16/h2-10,14,18,20,22H,11,13,15H2,1H3/b8-5-/t18-,20-,22-/m0/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC6=CC=CC=C65)O)Cl)C7=CC=C(C=C7)F)Cl
InChI: InChI=1S/C31H23Cl2FN2O5/c1-35-26(38)20-12-11-19-21(23(20)27(35)39)14-30(32)28(40)36(17-9-7-16(34)8-10-17)29(41)31(30,33)25(19)24-18-5-3-2-4-15(18)6-13-22(24)37/h2-11,13,20-21,23,25,37H,12,14H2,1H3/t20-,21+,23-,25+,30+,31-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(C=C(C=C2)CCCN=[N+]=[N-])C3=CC=CC(=C3)CC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C32H37N3O12/c1-18(36)42-17-27-29(43-19(2)37)30(44-20(3)38)31(45-21(4)39)32(47-27)46-26-12-11-22(9-7-13-34-35-33)15-25(26)24-10-6-8-23(14-24)16-28(40)41-5/h6,8,10-12,14-15,27,29-32H,7,9,13,16-17H2,1-5H3/t27-,29-,30+,31+,32+/m1/s1
SMILES: C[C@@H]1[C@@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O
InChI: InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
SMILES: C[C@@H]1CC2=C(CCC(C2)OS(=O)(=O)O)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O
InChI: InChI=1S/C21H30O5S/c1-4-21(22)10-8-18-19-13(2)11-14-12-15(26-27(23,24)25)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22H,5-12H2,2-3H3,(H,23,24,25)/t13-,15?,17-,18+,19-,20+,21+/m1/s1
SMILES: C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@]4([C@H](C=C[C@H]4C(=O)[C@@]3(C)OC)[C@@H](C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O
InChI: InChI=1S/C25H31ClO9/c1-10-16(26)20-25(31,11(2)22(30)35-20)21(34-13(4)28)18-23(5)14(17(10)33-12(3)27)8-9-15(23)19(29)24(18,6)32-7/h8-9,11,14-18,20-21,31H,1H2,2-7H3/t11-,14+,15-,16-,17+,18+,20-,21-,23-,24-,25-/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3C(=C[C@@H]([C@H](O3)OC)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C37H42O5Si/c1-37(2,3)43(31-21-13-7-14-22-31,32-23-15-8-16-24-32)41-28-35-33(39-26-29-17-9-5-10-18-29)25-34(36(38-4)42-35)40-27-30-19-11-6-12-20-30/h5-25,34-36H,26-28H2,1-4H3/t34-,35+,36-/m0/s1
SMILES: CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\Cl)C
InChI: InChI=1S/C23H18ClF4NO3/c1-22(2)15(11-19(24)23(26,27)28)20(22)21(30)32-18(12-29)13-8-9-16(25)17(10-13)31-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/b19-11-/t15-,18+,20-/m0/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)N=[N+]=[N-])OS(=O)(=O)O
InChI: InChI=1S/C24H37N5O5S/c1-24(2,3)26-23(30)21-14-18-11-7-8-12-19(18)15-29(21)16-22(34-35(31,32)33)20(27-28-25)13-17-9-5-4-6-10-17/h4-6,9-10,18-22H,7-8,11-16H2,1-3H3,(H,26,30)(H,31,32,33)/t18-,19+,20-,21-,22+/m0/s1
SMILES: C[C@H]1CC[C@](C[C@]1(C)CC2=C(C=CC(=C2)OC)OC)(C)C(=O)C
InChI: InChI=1S/C20H30O3/c1-14-9-10-19(3,15(2)21)13-20(14,4)12-16-11-17(22-5)7-8-18(16)23-6/h7-8,11,14H,9-10,12-13H2,1-6H3/t14-,19-,20-/m0/s1
SMILES: C[C@@]12CC(OC13CC([C@H]4C2C[C@H](C[C@H]4C(=O)OC)O)OC3=O)C5=COC=C5
InChI: InChI=1S/C20H24O7/c1-19-7-14(10-3-4-25-9-10)27-20(19)8-15(26-18(20)23)16-12(17(22)24-2)5-11(21)6-13(16)19/h3-4,9,11-16,21H,5-8H2,1-2H3/t11-,12+,13?,14?,15?,16+,19-,20?/m0/s1
SMILES: C[C@H]1[C@@]([C@@H]([C@@](O1)(C)CO)OC(=O)C)(C)OC(=O)C
InChI: InChI=1S/C12H20O6/c1-7-12(5,18-9(3)15)10(16-8(2)14)11(4,6-13)17-7/h7,10,13H,6H2,1-5H3/t7-,10+,11+,12+/m0/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)C3=CC4=C(C=C3)C(=O)N(C4=O)CC5=CC=NC=C5
InChI: InChI=1S/C24H25N3O3/c28-22(26-13-3-5-17-4-1-2-6-21(17)26)18-7-8-19-20(14-18)24(30)27(23(19)29)15-16-9-11-25-12-10-16/h7-12,14,17,21H,1-6,13,15H2/t17-,21-/m1/s1
SMILES: CCOC(=O)N1CC=C2[C@@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C23H23N5O4/c1-4-32-22(29)28-8-7-15-16(10-24)21(27)23(12-25,13-26)20(17(15)11-28)14-5-6-18(30-2)19(9-14)31-3/h5-7,9,17,20H,4,8,11,27H2,1-3H3/t17-,20+/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1OC(=O)C)OP(OCC2=CC=CC=C2)OCC3=CC=CC=C3)C(=O)OC)OC(=O)C
InChI: InChI=1S/C27H31O12P/c1-17(28)35-22-23(36-18(2)29)25(37-19(3)30)27(38-24(22)26(31)32-4)39-40(33-15-20-11-7-5-8-12-20)34-16-21-13-9-6-10-14-21/h5-14,22-25,27H,15-16H2,1-4H3/t22-,23-,24-,25+,27?/m0/s1
SMILES: CC1([C@H]([C@H]1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=C(C=C3)Br)C=C(Br)Br)C
InChI: InChI=1S/C22H17Br3FNO3/c1-22(2)15(10-19(24)25)20(22)21(28)30-18(11-27)12-3-8-16(26)17(9-12)29-14-6-4-13(23)5-7-14/h3-10,15,18,20H,1-2H3/t15-,18?,20-/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CC4=COC=C4)C(=O)C5=CC6=CC=CC=C6OC5=O)C(=O)NCCO)CO
InChI: InChI=1S/C32H30N2O10/c1-41-25-11-18(15-36)10-20-26-21(30(38)33-7-8-35)13-23(27(37)29(26)44-28(20)25)34(14-17-6-9-42-16-17)31(39)22-12-19-4-2-3-5-24(19)43-32(22)40/h2-6,9-13,16,23,26-27,29,35-37H,7-8,14-15H2,1H3,(H,33,38)/t23-,26+,27+,29+/m1/s1
SMILES: CC1=CC(=NN1CCC2=CC=CC=C2)C(=O)C[C@@H]3[C@H](C(=O)N3C(C(=O)OCC=C)O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H43N3O6Si/c1-9-17-38-29(37)28(36)33-24(26(27(33)35)21(3)39-40(7,8)30(4,5)6)19-25(34)23-18-20(2)32(31-23)16-15-22-13-11-10-12-14-22/h9-14,18,21,24,26,28,36H,1,15-17,19H2,2-8H3/t21-,24-,26-,28?/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16-,17+,18+,22+,23+,24+/m1/s1
SMILES: CCCCSC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C14H21N5O4S/c1-2-3-4-24-14-18-8-11(15)16-6-17-12(8)19(14)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC
InChI: InChI=1S/C45H73N11O7/c1-26(2)22-34(43(62)63)54-41(60)37(45(3,4)5)55-39(58)33(23-28-25-51-30-16-9-8-15-29(28)30)53-40(59)36-24-27-14-7-10-19-35(27)56(36)42(61)32(17-11-12-20-46)52-38(57)31(49-6)18-13-21-50-44(47)48/h8-9,15-16,25-27,31-37,49,51H,7,10-14,17-24,46H2,1-6H3,(H,52,57)(H,53,59)(H,54,60)(H,55,58)(H,62,63)(H4,47,48,50)/t27-,31-,32-,33-,34-,35-,36-,37+/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(=C4)CNC(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)CN(C)C[C@H](C7=CC(=CC=C7)O)O
InChI: InChI=1S/C48H49N3O7/c1-32-45(30-51(2)29-44(54)39-10-7-11-41(53)27-39)57-47(58-46(32)36-16-14-33(31-52)15-17-36)37-20-18-35(19-21-37)38-9-6-8-34(26-38)28-49-48(55)50-40-22-24-43(25-23-40)56-42-12-4-3-5-13-42/h3-27,32,44-47,52-54H,28-31H2,1-2H3,(H2,49,50,55)/t32-,44+,45+,46+,47+/m0/s1
SMILES: CCCCN1[C@H]([C@H](CCC1=O)C(=O)NC2=CC=CC=C2OCC)C3=CC=CC=C3OC
InChI: InChI=1S/C25H32N2O4/c1-4-6-17-27-23(28)16-15-19(24(27)18-11-7-9-13-21(18)30-3)25(29)26-20-12-8-10-14-22(20)31-5-2/h7-14,19,24H,4-6,15-17H2,1-3H3,(H,26,29)/t19-,24-/m0/s1
SMILES: C1CC[C@H]2[C@@H]([C@@H]2C(=O)NC3=CC(=CC=C3)[N+](=O)[O-])/C=C\C1
InChI: InChI=1S/C16H18N2O3/c19-16(15-13-8-3-1-2-4-9-14(13)15)17-11-6-5-7-12(10-11)18(20)21/h3,5-8,10,13-15H,1-2,4,9H2,(H,17,19)/b8-3-/t13-,14-,15-/m0/s1