EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C2C(=C1)NC(=O)[C@@H]([S@@]2=O)C(=O)C(=O)NC3=CC(=CC=C3)O
InChI: InChI=1S/C16H12N2O5S/c19-10-5-3-4-9(8-10)17-15(21)13(20)14-16(22)18-11-6-1-2-7-12(11)24(14)23/h1-8,14,19H,(H,17,21)(H,18,22)/t14-,24+/m0/s1
SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=CC(=C(C=C4)Cl)N)C(=O)N(C)C
InChI: InChI=1S/C25H32ClN7O4S/c1-32(2)25(37)13-4-7-17(29-22(35)21(34)28-14-5-6-15(26)16(27)11-14)19(10-13)30-23(36)24-31-18-8-9-33(3)12-20(18)38-24/h5-6,11,13,17,19H,4,7-10,12,27H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t13-,17-,19+/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1CC[C@H]2[C@@H]1CC(=O)O2)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H38O3Si/c1-7-8-9-10-17(24-25(5,6)21(2,3)4)13-11-16-12-14-19-18(16)15-20(22)23-19/h11,13,16-19H,7-10,12,14-15H2,1-6H3/b13-11+/t16-,17-,18+,19-/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)C4=NC5=CC=CC=C5N=C4)CSCCO
InChI: InChI=1S/C30H31N3O5S/c1-19-27(18-39-14-13-34)37-30(38-28(19)21-11-9-20(17-35)10-12-21)22-5-4-6-23(15-22)32-29(36)26-16-31-24-7-2-3-8-25(24)33-26/h2-12,15-16,19,27-28,30,34-35H,13-14,17-18H2,1H3,(H,32,36)/t19-,27+,28+,30+/m0/s1
SMILES: CC1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=C(C(=O)O3)CCC(=O)N4CC[C@]5(CCCC[C@@H]5C4)O)C
InChI: InChI=1S/C30H35NO5/c1-20-6-8-22(9-7-20)19-35-24-10-11-25-21(2)26(29(33)36-27(25)17-24)12-13-28(32)31-16-15-30(34)14-4-3-5-23(30)18-31/h6-11,17,23,34H,3-5,12-16,18-19H2,1-2H3/t23-,30+/m1/s1
SMILES: CN(CCC1=CC=CC=C1)C(=O)[C@H]2C[C@@]34C=C[C@]2(C5[C@@]36CCN(C4CC7=C6C(=C(C=C7)O)O5)CC8CC8)O
InChI: InChI=1S/C32H36N2O4/c1-33(15-11-20-5-3-2-4-6-20)28(36)23-18-30-12-13-32(23,37)29-31(30)14-16-34(19-21-7-8-21)25(30)17-22-9-10-24(35)27(38-29)26(22)31/h2-6,9-10,12-13,21,23,25,29,35,37H,7-8,11,14-19H2,1H3/t23-,25?,29?,30-,31+,32+/m1/s1
SMILES: C[C@H](CCC(=O)N1C[C@@H](C[C@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)OC(=O)CCC(=O)O)[C@H]5CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CCC8[C@@]7(CC[C@H](C8)OC)C)C
InChI: InChI=1S/C55H73NO9/c1-36(47-23-24-48-46-22-17-40-32-44(63-6)28-30-53(40,2)49(46)29-31-54(47,48)3)12-25-50(57)56-34-45(65-52(60)27-26-51(58)59)33-41(56)35-64-55(37-10-8-7-9-11-37,38-13-18-42(61-4)19-14-38)39-15-20-43(62-5)21-16-39/h7-11,13-16,18-21,36,40-41,44-49H,12,17,22-35H2,1-6H3,(H,58,59)/t36-,40?,41+,44-,45-,46+,47-,48+,49+,53+,54-/m1/s1
SMILES: CC1=NN(C2=C1[C@H]([C@@H]3C(=O)CC(C=C3N2)(C)C)C4=CC(=C(C=C4)F)F)C5=CC=CC=C5
InChI: InChI=1S/C25H23F2N3O/c1-14-21-22(15-9-10-17(26)18(27)11-15)23-19(12-25(2,3)13-20(23)31)28-24(21)30(29-14)16-7-5-4-6-8-16/h4-12,22-23,28H,13H2,1-3H3/t22-,23+/m1/s1
SMILES: C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)O
InChI: InChI=1S/C34H36O6/c35-29-30(36)32(38-22-26-15-7-2-8-16-26)34(40-24-28-19-11-4-12-20-28)33(39-23-27-17-9-3-10-18-27)31(29)37-21-25-13-5-1-6-14-25/h1-20,29-36H,21-24H2/t29-,30+,31+,32-,33-,34-/m0/s1
SMILES: C[C@@]12CCC[C@@]([C@H]1CCC(=C)[C@@H]2CCC3=C(OC=C3)CN(C)C(=O)C4=CC=CC=C4)(C)C(=O)OC
InChI: InChI=1S/C30H39NO4/c1-21-12-15-26-29(2,17-9-18-30(26,3)28(33)34-5)24(21)14-13-22-16-19-35-25(22)20-31(4)27(32)23-10-7-6-8-11-23/h6-8,10-11,16,19,24,26H,1,9,12-15,17-18,20H2,2-5H3/t24-,26-,29-,30+/m0/s1
SMILES: CC[C@H]1CCC2=NN([C@@]([C@@H]2C1)(C(F)(F)F)O)C(=O)C3=CC=CC=C3O
InChI: InChI=1S/C17H19F3N2O3/c1-2-10-7-8-13-12(9-10)16(25,17(18,19)20)22(21-13)15(24)11-5-3-4-6-14(11)23/h3-6,10,12,23,25H,2,7-9H2,1H3/t10-,12+,16+/m0/s1
SMILES: CC1([C@@H](N2[C@@H]([S@]1=O)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C
InChI: InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14+,24-/m1/s1
SMILES: CCOCCO[C@@H]([C@@H]1[C@H]([C@@H](OC1=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)C(=O)C3=C(C4=C(C=C3)OCO4)OC)C5=CC(=C(C(=C5)OC)OC)OC
InChI: InChI=1S/C37H50O12/c1-9-44-14-15-45-32(22-17-27(40-5)34(43-8)28(18-22)41-6)30-29(31(38)24-12-13-25-35(33(24)42-7)47-19-46-25)37(49-36(30)39)48-26-16-21(4)10-11-23(26)20(2)3/h12-13,17-18,20-21,23,26,29-30,32,37H,9-11,14-16,19H2,1-8H3/t21-,23+,26-,29+,30+,32-,37-/m1/s1
SMILES: COC(=O)C1(CC2=C[C@@]3(CC[C@@]2(C1)[C@H]4[C@@H]3C(=O)N(C4=O)C5=CC=CC=C5)COCC6=CC=CC=C6)C(=O)OC
InChI: InChI=1S/C31H31NO7/c1-37-27(35)31(28(36)38-2)16-21-15-29(19-39-17-20-9-5-3-6-10-20)13-14-30(21,18-31)24-23(29)25(33)32(26(24)34)22-11-7-4-8-12-22/h3-12,15,23-24H,13-14,16-19H2,1-2H3/t23-,24+,29+,30+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=C(C=C34)O)O)C
InChI: InChI=1S/C20H26O4/c1-11(21)24-19-6-5-16-14-4-3-12-9-17(22)18(23)10-15(12)13(14)7-8-20(16,19)2/h9-10,13-14,16,19,22-23H,3-8H2,1-2H3/t13-,14+,16-,19-,20-/m0/s1
SMILES: CC1(CC2=NN([C@@H]([C@H]2CO1)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)OC)C
InChI: InChI=1S/C22H24N2O3/c1-22(2)13-19-18(14-27-22)20(15-7-5-4-6-8-15)24(23-19)21(25)16-9-11-17(26-3)12-10-16/h4-12,18,20H,13-14H2,1-3H3/t18-,20+/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](O1)C2=CC=CC=C2)C(=C)CCC=C(C)C
InChI: InChI=1S/C20H28O/c1-15(2)9-8-10-16(3)19-14-13-17(4)21-20(19)18-11-6-5-7-12-18/h5-7,9,11-12,17,19-20H,3,8,10,13-14H2,1-2,4H3/t17-,19+,20-/m0/s1
SMILES: C/C=C/1\CN2C3C[C@@](C2=O)(C4C[C@@H]1[C@@H]3CO4)C5=C(C=C(C=C5)OC)NOC
InChI: InChI=1S/C21H26N2O4/c1-4-12-10-23-18-9-21(20(23)24,19-8-14(12)15(18)11-27-19)16-6-5-13(25-2)7-17(16)22-26-3/h4-7,14-15,18-19,22H,8-11H2,1-3H3/b12-4+/t14-,15-,18?,19?,21-/m0/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(/C=C\3/[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O)O
InChI: InChI=1S/C16H24N2O16P2/c19-3-6(20)14-12(24)11(23)8(32-14)5-35(27,28)34-36(29,30)31-4-7-10(22)13(25)15(33-7)18-2-1-9(21)17-16(18)26/h1-2,5-7,10-15,19-20,22-25H,3-4H2,(H,27,28)(H,29,30)(H,17,21,26)/b8-5-/t6-,7-,10-,11+,12-,13-,14+,15-/m1/s1
SMILES: C[C@@]12CCC[C@H]([C@@H](C1(C)C)C[C@@]2(C)CC=O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H40O2Si/c1-18(2,3)24(8,9)23-17-11-10-12-21(7)19(4,5)16(17)15-20(21,6)13-14-22/h14,16-17H,10-13,15H2,1-9H3/t16-,17+,20+,21+/m0/s1
SMILES: CCCCN1C(=O)[C@H]2[C@H](N(O[C@@H]2C1=O)C3=CC=CC=C3)C4=C(C=CC(=C4)Br)O
InChI: InChI=1S/C21H21BrN2O4/c1-2-3-11-23-20(26)17-18(15-12-13(22)9-10-16(15)25)24(28-19(17)21(23)27)14-7-5-4-6-8-14/h4-10,12,17-19,25H,2-3,11H2,1H3/t17-,18+,19-/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@]([C@H]1CCC(=O)C)(C(OC2(C)C)O)OO
InChI: InChI=1S/C15H26O5/c1-9-5-8-12-14(3,4)19-13(17)15(12,20-18)11(9)7-6-10(2)16/h9,11-13,17-18H,5-8H2,1-4H3/t9-,11+,12+,13?,15-/m1/s1
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI: InChI=1S/C44H64N6O9/c1-6-28(4)39(42(55)48-38(27(2)3)43(56)58-5)49-41(54)35-22-31-19-13-14-20-32(31)24-50(35)25-36(51)33(21-29-15-9-7-10-16-29)46-40(53)34(23-37(45)52)47-44(57)59-26-30-17-11-8-12-18-30/h7-12,15-18,27-28,31-36,38-39,51H,6,13-14,19-26H2,1-5H3,(H2,45,52)(H,46,53)(H,47,57)(H,48,55)(H,49,54)/t28-,31-,32+,33-,34-,35-,36+,38-,39-/m0/s1
SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)C[C@@H]2[C@@H](CC[C@H]3[C@]2(CC[C@H]([C@@]3(C)CO)OC(=O)NC4=CC(=CC(=C4)OC)OC)C)O
InChI: InChI=1S/C30H45N3O8/c1-18(35)31-19-9-11-33(16-19)27(37)15-23-24(36)6-7-25-29(23,2)10-8-26(30(25,3)17-34)41-28(38)32-20-12-21(39-4)14-22(13-20)40-5/h12-14,19,23-26,34,36H,6-11,15-17H2,1-5H3,(H,31,35)(H,32,38)/t19-,23+,24+,25-,26+,29-,30-/m0/s1
SMILES: COC1=CC=CC(=C1)C2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCC5=CC=CC=N5
InChI: InChI=1S/C20H22N6O3/c1-27-15-7-4-5-13(9-15)20-23-24-25-26(20)17-12-29-18-16(11-28-19(17)18)22-10-14-6-2-3-8-21-14/h2-9,16-19,22H,10-12H2,1H3/t16-,17-,18+,19+/m0/s1
SMILES: CC(C)C1=C(C(=C2C(=C1)C3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O
InChI: InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13?,14-,20+/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)N[C@@H](CC5=CC=CC=C5)C(=O)OC)CSC6=C(C=CC=N6)C(=O)O
InChI: InChI=1S/C43H43N3O8S/c1-27-37(26-55-39-35(40(48)49)12-7-21-44-39)53-42(54-38(27)32-15-13-29(25-47)14-16-32)33-19-17-31(18-20-33)34-11-6-10-30(22-34)24-45-43(51)46-36(41(50)52-2)23-28-8-4-3-5-9-28/h3-22,27,36-38,42,47H,23-26H2,1-2H3,(H,48,49)(H2,45,46,51)/t27-,36+,37+,38+,42+/m1/s1
SMILES: C[N+]12CC[C@@]34[C@@H]1C[C@@H]5[C@@H]6[C@@H]3N(/C=C\7/[C@H]\8C[C@H]9[C@@]1([C@H]7N([C@@H]6OCC=C5C2)C2=CC=CC=C21)CC[N+]9(C/C8=C/CO)C)C1=CC=CC=C41.[I-].[I-]
InChI: InChI=1S/C40H46N4O2.2HI/c1-43-15-13-39-30-8-4-6-10-32(30)42-36(39)28(26(19-33(39)43)24(22-43)11-17-45)21-41-31-9-5-3-7-29(31)40-14-16-44(2)23-25-12-18-46-38(42)35(37(40)41)27(25)20-34(40)44;;/h3-12,21,26-27,33-38,45H,13-20,22-23H2,1-2H3;2*1H/q+2;;/p-2/b24-11-,28-21-;;/t26-,27-,33-,34-,35+,36-,37-,38+,39+,40+,43?,44?;;/m0../s1
SMILES: C=C[C@@H]1C[NH+]2CC[C@@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C26H26N2O2/c1-2-18-17-28-15-13-20(18)16-24(28)25(30-26(29)19-8-4-3-5-9-19)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-25H,1,13,15-17H2/p+1/t18-,20-,24-,25-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O
InChI: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
SMILES: C[C@@H]1[C@H](C(=C)[C@H](C(O1)OP(OCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H29O8P/c1-17-23(31-19(3)26)18(2)30-25(24(17)32-20(4)27)33-34(28-15-21-11-7-5-8-12-21)29-16-22-13-9-6-10-14-22/h5-14,18,23-25H,1,15-16H2,2-4H3/t18-,23+,24-,25?/m1/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6)CCOCCOCCO
InChI: InChI=1S/C34H43N3O9/c1-2-43-32-26(10-16-41-18-19-42-17-15-38)27(24-8-9-28-29(20-24)45-23-44-28)21-30(46-32)31(39)36-13-11-34(12-14-36)33(40)35-22-37(34)25-6-4-3-5-7-25/h3-9,20-21,26-27,32,38H,2,10-19,22-23H2,1H3,(H,35,40)/t26-,27+,32+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]2[C@@H](O1)N3C(=NC(=O)N=C3SCC#C)O2)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H39N3O5SSi2/c1-12-13-32-21-25-19(27)24-20-26(21)18-17(30-20)16(31-34(10,11)23(5,6)7)15(29-18)14-28-33(8,9)22(2,3)4/h1,15-18H,13-14H2,2-11H3/t15-,16-,17+,18-/m1/s1
SMILES: C1=CC=C(C=C1)C2=N[C@H](N3[C@H]2[C@H]3C4=CC(=CC=C4)Cl)C5=CC(=CC=C5)Cl
InChI: InChI=1S/C22H16Cl2N2/c23-17-10-4-8-15(12-17)20-21-19(14-6-2-1-3-7-14)25-22(26(20)21)16-9-5-11-18(24)13-16/h1-13,20-22H/t20-,21-,22-,26?/m1/s1
SMILES: CCC1=CC2C[C@@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.Cl
InChI: InChI=1S/C21H24N2O2.ClH/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;1H/t13?,19-,21-;/m1./s1
SMILES: CCOP(=O)(OCC)OC1=CC2[C@](CCCC2(C)C)([C@@H]3[C@@H]1C[C@](CC3)(C)C=C)C
InChI: InChI=1S/C24H41O4P/c1-8-23(6)15-12-19-18(17-23)20(28-29(25,26-9-2)27-10-3)16-21-22(4,5)13-11-14-24(19,21)7/h8,16,18-19,21H,1,9-15,17H2,2-7H3/t18-,19-,21?,23+,24+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5C[C@@](CC6)(C)C(=O)OC)C)C)C)C)OC(=O)C(Cl)(Cl)Cl)OC(=O)C)OC(=O)C
InChI: InChI=1S/C45H65Cl3O12/c1-24(49)55-23-29-33(56-25(2)50)34(57-26(3)51)35(60-38(53)45(46,47)48)36(58-29)59-32-15-16-42(8)30(39(32,4)5)14-17-44(10)31(42)13-12-27-28-22-41(7,37(52)54-11)19-18-40(28,6)20-21-43(27,44)9/h12,28-36H,13-23H2,1-11H3/t28-,29+,30-,31+,32-,33+,34-,35+,36+,40+,41-,42-,43+,44+/m0/s1
SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1C(=O)C=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)(C=CC(=O)C3(C)C)C
InChI: InChI=1S/C30H44O3/c1-25(2)12-14-30(18-31)15-13-28(6)19(20(30)17-25)16-21(32)24-27(5)10-9-23(33)26(3,4)22(27)8-11-29(24,28)7/h9-10,16,20,22,24,31H,8,11-15,17-18H2,1-7H3/t20-,22-,24+,27-,28+,29+,30+/m0/s1
SMILES: CCCN(C)S(=O)(=O)N1CC[C@H]2[C@H]1[C@@H](C(=O)N2C3=NC4=C(S3)C=C(C=C4)CO)C
InChI: InChI=1S/C19H26N4O4S2/c1-4-8-21(3)29(26,27)22-9-7-15-17(22)12(2)18(25)23(15)19-20-14-6-5-13(11-24)10-16(14)28-19/h5-6,10,12,15,17,24H,4,7-9,11H2,1-3H3/t12-,15-,17+/m0/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NC2CC3CCC2C3)C4=CC=CC=C4)CCCO
InChI: InChI=1S/C24H33NO4/c1-2-28-24-19(9-6-12-26)20(17-7-4-3-5-8-17)15-22(29-24)23(27)25-21-14-16-10-11-18(21)13-16/h3-5,7-8,15-16,18-21,24,26H,2,6,9-14H2,1H3,(H,25,27)/t16?,18?,19-,20+,21?,24+/m1/s1
SMILES: CCOC(=O)[C@@H]1C[C@]2(C3=C(C=CC(=C3)Br)NC2=O)N4[C@@H]1CCC4
InChI: InChI=1S/C17H19BrN2O3/c1-2-23-15(21)11-9-17(20-7-3-4-14(11)20)12-8-10(18)5-6-13(12)19-16(17)22/h5-6,8,11,14H,2-4,7,9H2,1H3,(H,19,22)/t11-,14-,17-/m1/s1
SMILES: CC(CO)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(=C4[N+]#N)O)C)C
InChI: InChI=1S/C22H34N2O2/c1-13(12-25)15-6-7-16-14-4-5-18-20(24-23)19(26)9-11-22(18,3)17(14)8-10-21(15,16)2/h13-18,25H,4-12H2,1-3H3/p+1/t13?,14?,15-,16?,17?,18?,21-,22-/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C2=N[C@@H](C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O
InChI: InChI=1S/C37H66N2O12/c1-14-25-37(10,44)29(41)22(6)32-38-18(2)16-36(9,51-32)31(50-34-27(40)24(39(11)12)15-19(3)46-34)20(4)28(21(5)33(43)48-25)49-26-17-35(8,45-13)30(42)23(7)47-26/h18-31,34,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,34+,35-,36-,37-/m1/s1
SMILES: CC(=O)O[C@H]1[C@H](C(OC2=CC(=C3C(=C12)N(C4=CC5=CC=CC=C5C=C4C3=O)C)OC)(C)C)OCCCC(=O)O
InChI: InChI=1S/C30H31NO8/c1-16(32)38-28-25-22(39-30(2,3)29(28)37-12-8-11-23(33)34)15-21(36-5)24-26(25)31(4)20-14-18-10-7-6-9-17(18)13-19(20)27(24)35/h6-7,9-10,13-15,28-29H,8,11-12H2,1-5H3,(H,33,34)/t28-,29-/m1/s1
SMILES: COC1=CC(=C(C=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)C7=CC=C(C=C7)I
InChI: InChI=1S/C33H24Cl2FIN2O6/c1-45-20-10-13-25(40)23(14-20)27-21-11-12-22-26(29(42)38(28(22)41)18-8-4-17(37)5-9-18)24(21)15-32(34)30(43)39(31(44)33(27,32)35)19-6-2-16(36)3-7-19/h2-11,13-14,22,24,26-27,40H,12,15H2,1H3/t22-,24+,26-,27+,32+,33-/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)C4=CC=CC(=C4)CNC(=O)CCCCCNC(=O)C)CN5CCOCC5
InChI: InChI=1S/C38H49N3O6/c1-27-35(25-41-18-20-45-21-19-41)46-38(47-37(27)31-15-13-29(26-42)14-16-31)34-11-7-10-33(23-34)32-9-6-8-30(22-32)24-40-36(44)12-4-3-5-17-39-28(2)43/h6-11,13-16,22-23,27,35,37-38,42H,3-5,12,17-21,24-26H2,1-2H3,(H,39,43)(H,40,44)/t27-,35+,37+,38+/m0/s1
SMILES: COC(=O)C[C@H]1[C@@H]2C3=C(CC(=O)N2C4=CC=CC=C14)C5=CC=CC=C5N3
InChI: InChI=1S/C21H18N2O3/c1-26-19(25)11-15-13-7-3-5-9-17(13)23-18(24)10-14-12-6-2-4-8-16(12)22-20(14)21(15)23/h2-9,15,21-22H,10-11H2,1H3/t15-,21-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1N2CCN(CC2)CC3=C(C(=C(C=C3)OC)OC)OC
InChI: InChI=1S/C21H34N2O3/c1-16-7-5-6-8-18(16)23-13-11-22(12-14-23)15-17-9-10-19(24-2)21(26-4)20(17)25-3/h9-10,16,18H,5-8,11-15H2,1-4H3/t16-,18-/m0/s1
SMILES: CCN1CC=C2[C@H](C1)[C@@H]([C@@H](C(=N)C2(C#N)C#N)C#N)C3=CC=CC=C3OC
InChI: InChI=1S/C21H21N5O/c1-3-26-9-8-17-16(11-26)19(14-6-4-5-7-18(14)27-2)15(10-22)20(25)21(17,12-23)13-24/h4-8,15-16,19,25H,3,9,11H2,1-2H3/t15-,16-,19+/m0/s1
SMILES: B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)/C=C/CCl
InChI: InChI=1S/C13H20BClO2/c1-12(2)9-7-10(12)13(3)11(8-9)16-14(17-13)5-4-6-15/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t9-,10-,11+,13-/m1/s1
SMILES: CC(C)[C@H]1CCC(=CC1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,9,11-20H,4-8H2,1-2H3/t11-,12-,13-,14+,15-,16-/m1/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)/C=C/C3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14-,15+,16-,18+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=C(C=CC=C6OC)O)C(=O)N(C5=O)CCC(=O)O)C(=O)N(C3=O)NC7=C(C=C(C=C7)Cl)Cl
InChI: InChI=1S/C37H33Cl2N3O9/c1-50-20-9-6-18(7-10-20)37-24(34(47)42(36(37)49)40-26-13-8-19(38)16-25(26)39)17-23-21(32(37)31-27(43)4-3-5-28(31)51-2)11-12-22-30(23)35(48)41(33(22)46)15-14-29(44)45/h3-11,13,16,22-24,30,32,40,43H,12,14-15,17H2,1-2H3,(H,44,45)/t22-,23+,24-,30-,32+,37+/m0/s1
SMILES: B1(O[C@H]2C[C@@H]3C[C@H]([C@]2(O1)C)C3(C)C)[C@H](CCC4=CC=C(C=C4)OC)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)C
InChI: InChI=1S/C32H48BN3O6/c1-19(2)28(34-20(3)37)30(39)36-16-8-9-24(36)29(38)35-27(15-12-21-10-13-23(40-7)14-11-21)33-41-26-18-22-17-25(31(22,4)5)32(26,6)42-33/h10-11,13-14,19,22,24-28H,8-9,12,15-18H2,1-7H3,(H,34,37)(H,35,38)/t22-,24-,25-,26-,27-,28-,32+/m0/s1
SMILES: COC(=O)[C@@H]1[C@H](N(N(C12C3=CC=CC=C3C4=CC=CC=C24)C5=CC=C(C=C5)Cl)C#N)C(=O)OC
InChI: InChI=1S/C26H20ClN3O4/c1-33-24(31)22-23(25(32)34-2)29(15-28)30(17-13-11-16(27)12-14-17)26(22)20-9-5-3-7-18(20)19-8-4-6-10-21(19)26/h3-14,22-23H,1-2H3/t22-,23-/m0/s1
SMILES: C[C@]12CCCC(=C)[C@@H]1CCC3=CC(=C(C=C23)OC)C(=O)N4CCOCC4
InChI: InChI=1S/C22H29NO3/c1-15-5-4-8-22(2)18(15)7-6-16-13-17(20(25-3)14-19(16)22)21(24)23-9-11-26-12-10-23/h13-14,18H,1,4-12H2,2-3H3/t18-,22-/m0/s1
SMILES: CC1=NN=C(S1)SCC2=C(N3[C@H]([C@H](C3=O)[NH3+])SC2)C(=O)[O-]
InChI: InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m0/s1
SMILES: CC1=CC2=C(C=C1)O[C@H]([C@H](C2=O)Br)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C18H17BrO4/c1-10-4-6-13-12(8-10)17(20)16(19)18(23-13)11-5-7-14(21-2)15(9-11)22-3/h4-9,16,18H,1-3H3/t16-,18-/m0/s1
SMILES: CCCCC(=O)N(CCC1=C(C=CC(=C1)OC)OC)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C30H38N2O7/c1-4-5-10-26(34)32(15-13-19-17-20(37-2)11-12-24(19)38-3)23-18-22(30(36)31-14-16-33)27-21-8-6-7-9-25(21)39-29(27)28(23)35/h6-9,11-12,17-18,23,27-29,33,35H,4-5,10,13-16H2,1-3H3,(H,31,36)/t23-,27+,28+,29+/m1/s1
SMILES: COC(=O)[C@H]1[C@@H](C(=O)N(C(=O)C1=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5CCCCC5)C(=O)OC
InChI: InChI=1S/C33H34NO6P/c1-39-32(37)27-28(33(38)40-2)30(35)34(23-15-7-3-8-16-23)31(36)29(27)41(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h4-6,9-14,17-23,27-28H,3,7-8,15-16H2,1-2H3/t27-,28-/m0/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@H]2[C@@H]3CCCC[C@@]3(CCN2CC4=CC=CC=C4Cl)O
InChI: InChI=1S/C26H35ClN2O/c1-3-28(4-2)22-14-12-20(13-15-22)25-23-10-7-8-16-26(23,30)17-18-29(25)19-21-9-5-6-11-24(21)27/h5-6,9,11-15,23,25,30H,3-4,7-8,10,16-19H2,1-2H3/t23-,25-,26-/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NCC4=CC=CC=C4OC)N=C(S3)NC(=O)C5=C(C=CC=C5F)F)(C)CO)O
InChI: InChI=1S/C31H35F2N3O5S/c1-30-12-11-24(38)31(2,16-37)23(30)14-22-27(18(30)13-25(39)34-15-17-7-4-5-10-21(17)41-3)35-29(42-22)36-28(40)26-19(32)8-6-9-20(26)33/h4-10,18,23-24,37-38H,11-16H2,1-3H3,(H,34,39)(H,35,36,40)/t18-,23+,24-,30+,31+/m1/s1
SMILES: CC12[C@H]3[C@@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)CC6=CN=CC=C6
InChI: InChI=1S/C25H20N2O2/c1-25-18-10-4-2-8-16(18)20(17-9-3-5-11-19(17)25)21-22(25)24(29)27(23(21)28)14-15-7-6-12-26-13-15/h2-13,20-22H,14H2,1H3/t20?,21-,22+,25?/m1/s1
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@]1(CC(=O)[C@@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)C
InChI: InChI=1S/C22H32O3/c1-13(23)16-5-6-18-21(3)9-7-14-11-15(24)8-10-20(14,2)19(21)17(25)12-22(16,18)4/h14,16,18-19H,5-12H2,1-4H3/t14-,16+,18+,19-,20-,21-,22+/m0/s1
SMILES: C1[C@@H]([C@@H](C2=C3[C@@H]1C(=O)NC3=CC=C2)O)N(C(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C27H25N3O6/c31-24-19-12-7-13-21-23(19)20(25(32)28-21)14-22(24)30(27(34)36-16-18-10-5-2-6-11-18)29-26(33)35-15-17-8-3-1-4-9-17/h1-13,20,22,24,31H,14-16H2,(H,28,32)(H,29,33)/t20-,22+,24-/m1/s1
SMILES: C1CCC(C1)OC2=CC=C(C=C2)C(=O)NNC(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4
InChI: InChI=1S/C21H24N2O5/c24-19(12-7-9-16(10-8-12)28-15-3-1-2-4-15)22-23-20(25)17-13-5-6-14(11-13)18(17)21(26)27/h5-10,13-15,17-18H,1-4,11H2,(H,22,24)(H,23,25)(H,26,27)/p-1/t13-,14+,17-,18+/m1/s1
SMILES: CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)OC)Cl)C(=C(C(=O)C3)OC)OC
InChI: InChI=1S/C20H26ClNO6/c1-22-7-6-18-9-11(23)15(26-3)17(28-5)19(18,22)10-13(21)20(18)14(24)8-12(25-2)16(20)27-4/h8,13,16H,6-7,9-10H2,1-5H3/t13-,16+,18+,19+,20+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@@H](C3=CC=CC=C32)C[C@@H](C(=O)O)NC(=O)C)C4=C(C5=CC=CC=C5N4)C[C@@H](C(=O)O)NC(=O)C
InChI: InChI=1S/C33H34N4O8S/c1-18-12-14-21(15-13-18)46(44,45)37-29-11-7-5-9-23(29)25(17-28(33(42)43)35-20(3)39)31(37)30-24(16-27(32(40)41)34-19(2)38)22-8-4-6-10-26(22)36-30/h4-15,25,27-28,31,36H,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,40,41)(H,42,43)/t25-,27+,28+,31-/m1/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CCC(C5)O)C)C=C4C(=O)C6=CC=CC=C6)C)O)C(=O)NC(C)C
InChI: InChI=1S/C36H50N2O4/c1-6-20-38(31(41)37-24(2)3)23-35(42)17-14-29-33(35,5)16-13-28-32(4)15-12-26(39)21-34(32)18-19-36(28,29)27(22-34)30(40)25-10-8-7-9-11-25/h7-11,18-19,22,24,26,28-29,39,42H,6,12-17,20-21,23H2,1-5H3,(H,37,41)/t26?,28-,29-,32-,33+,34+,35-,36-/m1/s1
SMILES: CCOC(=O)C1=C2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@H]4[C@@]25C=C[C@@H]1O5)O)O
InChI: InChI=1S/C19H22O5/c1-3-23-16(21)13-11-4-7-19(24-11)12-5-6-18(22)9-17(12,8-10(18)2)15(20)14(13)19/h4,7,11-12,15,20,22H,2-3,5-6,8-9H2,1H3/t11-,12+,15-,17-,18-,19-/m0/s1
SMILES: CC[C@]1(CCCN2[C@H]1C3=C(CC2)C4=CC=CC=C4N3)COCC(=O)OCC
InChI: InChI=1S/C22H30N2O3/c1-3-22(15-26-14-19(25)27-4-2)11-7-12-24-13-10-17-16-8-5-6-9-18(16)23-20(17)21(22)24/h5-6,8-9,21,23H,3-4,7,10-15H2,1-2H3/t21-,22-/m0/s1
SMILES: C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O
InChI: InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1
SMILES: CCOC1=C(C(=CC(=C1)[C@H]2[C@@H](C(=C)NC(=O)N2)C(=O)OC)Cl)OCC=C
InChI: InChI=1S/C18H21ClN2O5/c1-5-7-26-16-12(19)8-11(9-13(16)25-6-2)15-14(17(22)24-4)10(3)20-18(23)21-15/h5,8-9,14-15H,1,3,6-7H2,2,4H3,(H2,20,21,23)/t14-,15+/m1/s1
SMILES: C[C@@H]1C=C([C@H]2[C@H]([C@@]1(CO[C@@H]2C3=CC=CO3)COC(=O)C4=CC=CC=C4)C)C
InChI: InChI=1S/C23H26O4/c1-15-12-16(2)23(14-27-22(24)18-8-5-4-6-9-18)13-26-21(20(15)17(23)3)19-10-7-11-25-19/h4-12,16-17,20-21H,13-14H2,1-3H3/t16-,17-,20+,21-,23+/m1/s1
SMILES: CCOP(=O)(C[C@@H]1[C@@H]2[C@H]([C@@H](O1)OC)OS(=O)(=O)O2)OCC
InChI: InChI=1S/C10H19O9PS/c1-4-15-20(11,16-5-2)6-7-8-9(10(14-3)17-7)19-21(12,13)18-8/h7-10H,4-6H2,1-3H3/t7-,8-,9-,10-/m1/s1
SMILES: CCS[C@H]1[C@@H](C[C@H]([C@H](O1)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C22H28O3S/c1-3-26-22-21(24-16-19-12-8-5-9-13-19)14-20(17(2)25-22)23-15-18-10-6-4-7-11-18/h4-13,17,20-22H,3,14-16H2,1-2H3/t17-,20-,21-,22+/m1/s1
SMILES: CCOC(=O)C1=C(N([C@@]23[C@H]4C[C@@](O2)(C(=O)N3[C@@H]1C5=CC=CC=C45)C(=O)OC)C(=O)OCC6=CC=CC=C6)C
InChI: InChI=1S/C28H26N2O8/c1-4-36-23(31)21-16(2)29(26(34)37-15-17-10-6-5-7-11-17)28-20-14-27(38-28,25(33)35-3)24(32)30(28)22(21)19-13-9-8-12-18(19)20/h5-13,20,22H,4,14-15H2,1-3H3/t20-,22+,27+,28+/m0/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]5[C@H]4C5)C
InChI: InChI=1S/C19H19NO2/c1-9-3-6-15(10(2)7-9)20-18(21)16-11-4-5-12(14-8-13(11)14)17(16)19(20)22/h3-7,11-14,16-17H,8H2,1-2H3/t11-,12+,13+,14-,16+,17-
SMILES: CC[C@@]12CCC(=O)O[C@H]1CCN3[C@H]2C4=C(CC3)C5=CC=CC=C5N4
InChI: InChI=1S/C20H24N2O2/c1-2-20-10-7-17(23)24-16(20)9-12-22-11-8-14-13-5-3-4-6-15(13)21-18(14)19(20)22/h3-6,16,19,21H,2,7-12H2,1H3/t16-,19-,20+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=CC4=CC=NC=C4)[C@@H]2O)CCC5=C3C=CC(=C5)OC
InChI: InChI=1S/C25H29NO2/c1-25-10-7-21-20-6-4-19(28-2)14-17(20)3-5-22(21)23(25)15-18(24(25)27)13-16-8-11-26-12-9-16/h4,6,8-9,11-14,21-24,27H,3,5,7,10,15H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
SMILES: CN1C(=CC=N1)C(=O)OC2=C(C=C(C=C2)[C@H]3[C@H]4[C@@H](C(=O)N(C4=O)C5=CC=CC=C5)ON3C6=CC=CC=C6)OC
InChI: InChI=1S/C29H24N4O6/c1-31-21(15-16-30-31)29(36)38-22-14-13-18(17-23(22)37-2)25-24-26(39-33(25)20-11-7-4-8-12-20)28(35)32(27(24)34)19-9-5-3-6-10-19/h3-17,24-26H,1-2H3/t24-,25-,26-/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)CNC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CSC5=NN=CN5C
InChI: InChI=1S/C34H39N5O6S/c1-22-29(20-46-34-38-36-21-39(34)2)44-32(45-30(22)26-13-11-25(19-40)12-14-26)27-15-9-24(10-16-27)18-35-33(42)37-28(31(41)43-3)17-23-7-5-4-6-8-23/h4-16,21-22,28-30,32,40H,17-20H2,1-3H3,(H2,35,37,42)/t22-,28+,29+,30+,32+/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)OCCOCCO[C@@H]2CCCC[C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C30H42O5/c1-3-11-25(12-4-1)23-34-29-17-9-7-15-27(29)32-21-19-31-20-22-33-28-16-8-10-18-30(28)35-24-26-13-5-2-6-14-26/h1-6,11-14,27-30H,7-10,15-24H2/t27-,28-,29+,30+/m1/s1
SMILES: CC1=CC(=C(C=C1NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)Cl)Br
InChI: InChI=1S/C16H15BrClNO3/c1-6-2-9(17)10(18)5-11(6)19-15(20)13-7-3-8-12(4-7)22-16(21)14(8)13/h2,5,7-8,12-14H,3-4H2,1H3,(H,19,20)/t7-,8+,12+,13-,14-/m1/s1