EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C(C=C1)C([C@H]2[C@@H](OC(O2)C3=CC=CC4=CC=CC=C43)C(C5=CC=CC=C5)(C6=CC=CC=C6)O)(C7=CC=CC=C7)O
InChI: InChI=1S/C39H32O4/c40-38(29-18-5-1-6-19-29,30-20-7-2-8-21-30)35-36(39(41,31-22-9-3-10-23-31)32-24-11-4-12-25-32)43-37(42-35)34-27-15-17-28-16-13-14-26-33(28)34/h1-27,35-37,40-41H/t35-,36-/m1/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NCCNC2=NC=C(C=C2)[N+](=O)[O-])C3=COC4=CC=CC=C4C3=O)CCOCCOCCO
InChI: InChI=1S/C30H36N4O10/c1-2-42-30-21(9-13-40-15-16-41-14-12-35)23(24-19-43-25-6-4-3-5-22(25)28(24)36)17-26(44-30)29(37)32-11-10-31-27-8-7-20(18-33-27)34(38)39/h3-8,17-19,21,23,30,35H,2,9-16H2,1H3,(H,31,33)(H,32,37)/t21-,23-,30+/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=C(C=C6)O)Cl)C7=CC=C(C=C7)Cl)NC8=C(C=C(C=N8)C(F)(F)F)Cl)(O)O
InChI: InChI=1S/C38H27BCl3F3N4O7/c40-20-6-4-17(5-7-20)37-27(34(52)49(36(37)54)47-32-29(42)12-18(16-46-32)38(43,44)45)15-26-23(31(37)24-9-8-22(50)14-28(24)41)10-11-25-30(26)35(53)48(33(25)51)21-3-1-2-19(13-21)39(55)56/h1-10,12-14,16,25-27,30-31,50,55-56H,11,15H2,(H,46,47)/t25-,26+,27-,30-,31+,37+/m0/s1
SMILES: CC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)OC(=O)C
InChI: InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23-/m1/s1
SMILES: CN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@@H]2C3=CC=C(C=C3)O)(CCSC)C(=O)OC
InChI: InChI=1S/C18H22N2O5S/c1-20-15(22)12-13(16(20)23)18(8-9-26-3,17(24)25-2)19-14(12)10-4-6-11(21)7-5-10/h4-7,12-14,19,21H,8-9H2,1-3H3/p+1/t12-,13+,14-,18-/m1/s1
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21+,22+,23-,25-,26-/m0/s1
SMILES: CN1C(=O)[C@@H]2[C@@H](C1=O)[C@](N[C@@H]2C3=CC=C(C=C3)Cl)(CO)C(=O)OC
InChI: InChI=1S/C16H17ClN2O5/c1-19-13(21)10-11(14(19)22)16(7-20,15(23)24-2)18-12(10)8-3-5-9(17)6-4-8/h3-6,10-12,18,20H,7H2,1-2H3/t10-,11+,12-,16-/m1/s1
SMILES: C[C@@]12CCCC34[C@@H]1[C@@H]5CC67[C@H]3C[C@@H](C(=C)C6)C(=O)[C@@H]7C4N5C2
InChI: InChI=1S/C20H25NO/c1-10-7-19-8-12-16-18(2)4-3-5-20(16)13(19)6-11(10)15(22)14(19)17(20)21(12)9-18/h11-14,16-17H,1,3-9H2,2H3/t11-,12-,13+,14+,16+,17?,18-,19?,20?/m0/s1
SMILES: C[C@@H]1[C@@H]([C@H](C2=C(C1=O)C=C3C=CC=C(C3=C2OC(=O)C)OC)CCC(C)C)C(=O)OC
InChI: InChI=1S/C25H30O6/c1-13(2)10-11-17-20(25(28)30-6)14(3)23(27)18-12-16-8-7-9-19(29-5)21(16)24(22(17)18)31-15(4)26/h7-9,12-14,17,20H,10-11H2,1-6H3/t14-,17-,20+/m1/s1
SMILES: COCCCNC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@@H]2[C@@H]4CC[C@H]3C4)C5=CC=CC=C5
InChI: InChI=1S/C25H30N2O2/c1-29-13-5-12-26-25(28)19-10-11-21-20(15-19)22-17-8-9-18(14-17)23(22)24(27-21)16-6-3-2-4-7-16/h2-4,6-7,10-11,15,17-18,22-24,27H,5,8-9,12-14H2,1H3,(H,26,28)/t17-,18+,22-,23+,24+/m1/s1
SMILES: COC1=CC=CC=C1N2CCN(CC2)C3CCN(CC3)[C@H]4C[C@H]5CC[C@H]4C5
InChI: InChI=1S/C23H35N3O/c1-27-23-5-3-2-4-21(23)26-14-12-24(13-15-26)20-8-10-25(11-9-20)22-17-18-6-7-19(22)16-18/h2-5,18-20,22H,6-17H2,1H3/t18-,19-,22-/m0/s1
SMILES: CCCC[C@@H](C(=O)N1C[C@H]([C@](C1)(C)[C@@H](C)O)C2=CC(=C(C=C2)OC)OC3CCCC3)NC(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C33H46N2O6/c1-5-6-16-28(34-32(38)40-21-24-12-8-7-9-13-24)31(37)35-20-27(33(3,22-35)23(2)36)25-17-18-29(39-4)30(19-25)41-26-14-10-11-15-26/h7-9,12-13,17-19,23,26-28,36H,5-6,10-11,14-16,20-22H2,1-4H3,(H,34,38)/t23-,27+,28+,33+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H]([C@@]45[C@@]3(CC[C@@H]4C5)C)OC
InChI: InChI=1S/C20H30O2/c1-18-8-7-15-13(14(18)4-5-16(18)21)10-17(22-3)20-11-12(20)6-9-19(15,20)2/h12-15,17H,4-11H2,1-3H3/t12-,13+,14+,15+,17-,18+,19-,20+/m1/s1
SMILES: CC(C)NCC(COC1=CC=CC2=C1[C@H]([C@H](CC2)O)OC)O.C(=O)(C(=O)O)O
InChI: InChI=1S/C17H27NO4.C2H2O4/c1-11(2)18-9-13(19)10-22-15-6-4-5-12-7-8-14(20)17(21-3)16(12)15;3-1(4)2(5)6/h4-6,11,13-14,17-20H,7-10H2,1-3H3;(H,3,4)(H,5,6)/t13?,14-,17-;/m0./s1
SMILES: CCC(=O)N1[C@H]([C@H]2C(=N1)C3CCN2CC3)C4=CC=C(C=C4)OC
InChI: InChI=1S/C18H23N3O2/c1-3-15(22)21-17(13-4-6-14(23-2)7-5-13)18-16(19-21)12-8-10-20(18)11-9-12/h4-7,12,17-18H,3,8-11H2,1-2H3/t17-,18+/m0/s1
SMILES: C[C@@H]([C@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)NC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC=CC=C5C=COCCO)OC(O4)(C6=CC=CC=C6)C7=CC=CC=C7)O
InChI: InChI=1S/C46H55N3O13/c1-28(52)36(41(54)47-33(27-51)19-20-35(53)59-44(2,3)4)48-43(56)45-25-34-37-38(61-46(60-37,31-15-7-5-8-16-31)32-17-9-6-10-18-32)40(45)62-49(39(45)42(55)58-34)26-30-14-12-11-13-29(30)21-23-57-24-22-50/h5-18,21,23,28,33-34,36-40,50-52H,19-20,22,24-27H2,1-4H3,(H,47,54)(H,48,56)/t28-,33-,34+,36+,37-,38-,39-,40+,45-/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]3[C@@H]4[C@H](C[C@@H]([C@H]3O[C@@H]2O1)OCC5=CC=CC=C5)CC(=CC4=O)OC)C
InChI: InChI=1S/C23H28O6/c1-23(2)28-21-19-18-14(9-15(25-3)11-16(18)24)10-17(20(19)27-22(21)29-23)26-12-13-7-5-4-6-8-13/h4-8,11,14,17-22H,9-10,12H2,1-3H3/t14-,17-,18+,19+,20+,21+,22+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)NC)O)O)O)O)O)O)O)O)C(=O)OC)O)N)O
InChI: InChI=1S/C60H88N2O19/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-48(79-59-56(74)54(61)55(73)38(3)78-59)33-51-53(58(75)77-5)50(71)35-60(76,81-51)34-47(69)30-45(67)28-43(65)26-42(64)27-44(66)29-46(68)32-52(72)80-57(36)37(2)20-25-41(63)31-49(70)39-21-23-40(62-4)24-22-39/h6-19,21-24,36-38,41-43,45-48,50-51,53-57,59,62-65,67-69,71,73-74,76H,20,25-35,61H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t36?,37?,38-,41?,42?,43?,45?,46?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59+,60?/m1/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@@H]([C@H]3C(=O)NC4=CC=C(C=C4)Br)C(=O)[O-]
InChI: InChI=1S/C17H16BrNO3/c18-9-1-3-10(4-2-9)19-15(20)13-11-5-6-12(14(13)16(21)22)17(11)7-8-17/h1-6,11-14H,7-8H2,(H,19,20)(H,21,22)/p-1/t11-,12+,13+,14+/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2[C@H](C(=O)C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])OCC4=CC=CC=C4)O
InChI: InChI=1S/C23H22N2O8/c1-13(26)17-18-21(32-11-14-5-3-2-4-6-14)20(27)19(24(18)22(17)28)23(29)33-12-15-7-9-16(10-8-15)25(30)31/h2-10,13,17-19,21,26H,11-12H2,1H3/t13-,17-,18+,19?,21-/m1/s1
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OCCO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCO)OCCO
InChI: InChI=1S/C27H32O15/c28-3-6-37-14-10-15(32)20-18(11-14)40-25(13-1-2-16(38-7-4-29)17(9-13)39-8-5-30)26(22(20)34)42-27-24(36)23(35)21(33)19(12-31)41-27/h1-2,9-11,19,21,23-24,27-33,35-36H,3-8,12H2/t19-,21-,23+,24-,27+/m1/s1
SMILES: CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)NC(=O)C=C(C)C)OC(=O)C)C)C)N(C)C
InChI: InChI=1S/C30H50N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h15,19,21-27H,9-14,16-17H2,1-8H3,(H,31,34)/t19?,21-,22-,23+,24-,25-,26+,27-,29+,30-/m0/s1
SMILES: CCOC1=CC(=C(C=C1)OCC)[C@H]2[C@@H]3CCC=C3[C@@H](C(=N)C2(C#N)C#N)C#N
InChI: InChI=1S/C22H22N4O2/c1-3-27-14-8-9-19(28-4-2)17(10-14)20-16-7-5-6-15(16)18(11-23)21(26)22(20,12-24)13-25/h6,8-10,16,18,20,26H,3-5,7H2,1-2H3/t16-,18+,20-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)OCC(=O)NCC3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C20H22Cl2N2O5/c21-13-6-5-12(16(22)9-13)10-23-17(25)11-29-18(26)7-8-24-19(27)14-3-1-2-4-15(14)20(24)28/h5-6,9,14-15H,1-4,7-8,10-11H2,(H,23,25)/t14-,15-/m1/s1
SMILES: C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/C3=C(C=C(C=C3)OC)OC
InChI: InChI=1S/C18H24N2O3/c1-18-9-5-4-6-14(18)16(18)17(21)20-19-11-12-7-8-13(22-2)10-15(12)23-3/h7-8,10-11,14,16H,4-6,9H2,1-3H3,(H,20,21)/b19-11+/t14-,16+,18+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC[C@H](C)[C@]2(CCCC[C@@H]2C(C#N)O)C
InChI: InChI=1S/C20H29NO4S/c1-15-7-9-17(10-8-15)26(23,24)25-13-11-16(2)20(3)12-5-4-6-18(20)19(22)14-21/h7-10,16,18-19,22H,4-6,11-13H2,1-3H3/t16-,18+,19?,20+/m0/s1
SMILES: C1CCC(C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)C(=O)NCCO)O)O
InChI: InChI=1S/C17H24N6O5/c24-6-5-18-16(27)13-11(25)12(26)17(28-13)23-8-21-10-14(19-7-20-15(10)23)22-9-3-1-2-4-9/h7-9,11-13,17,24-26H,1-6H2,(H,18,27)(H,19,20,22)/t11-,12+,13-,17+/m0/s1
SMILES: C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI: InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25?,27-/m1/s1
SMILES: CC#C[C@@]1(CCC2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)NC)C)C
InChI: InChI=1S/C29H35NO/c1-5-15-28(2)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-29(26,28)3)19-6-9-21(30-4)10-7-19/h6-7,9-10,17,24-26,30H,8,11-14,16,18H2,1-4H3/t24?,25-,26?,28-,29+/m1/s1
SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNC(C)C)C
InChI: InChI=1S/C23H37N/c1-16(2)18-8-10-20-19(14-18)9-11-21-22(5,15-24-17(3)4)12-7-13-23(20,21)6/h8,10,14,16-17,21,24H,7,9,11-13,15H2,1-6H3/t21-,22-,23+/m0/s1
SMILES: C1C2=CC=CC=C2COP(=O)(O1)OC[C@@H]3[C@H]([C@H]([C@@H](O3)NC(=O)C(C(=O)N)N)O)O
InChI: InChI=1S/C16H22N3O9P/c17-11(14(18)22)15(23)19-16-13(21)12(20)10(28-16)7-27-29(24)25-5-8-3-1-2-4-9(8)6-26-29/h1-4,10-13,16,20-21H,5-7,17H2,(H2,18,22)(H,19,23)/t10-,11?,12-,13-,16-/m1/s1
SMILES: C[C@@H]1CN([C@H]([C@@H]1OC(=O)C2=CC=CC=C2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)CC5=CC=CC=C5
InChI: InChI=1S/C36H41NO3Si/c1-28-25-37(26-29-17-9-5-10-18-29)33(34(28)40-35(38)30-19-11-6-12-20-30)27-39-41(36(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,28,33-34H,25-27H2,1-4H3/t28-,33+,34-/m1/s1
SMILES: C1=CC2=C3C(=C1)[C@H]([C@@H](C4=C(C=CC(=C43)C=C2)[N+](=O)[O-])O)O
InChI: InChI=1S/C16H11NO4/c18-15-10-3-1-2-8-4-5-9-6-7-11(17(20)21)14(16(15)19)13(9)12(8)10/h1-7,15-16,18-19H/t15-,16-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4(OCCO4)C)CCC5=C(C(=O)CC[C@]35C)CSC6=CC=CC=C6
InChI: InChI=1S/C30H40O3S/c1-28-16-14-26(31)22(19-34-20-7-5-4-6-8-20)24(28)10-9-21-23-11-12-27(30(3)32-17-18-33-30)29(23,2)15-13-25(21)28/h4-8,21,23,25,27H,9-19H2,1-3H3/t21-,23-,25-,27-,28-,29-/m0/s1
SMILES: CCOCCOC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=CC=C(C=C2)O
InChI: InChI=1S/C16H20N2O5/c1-3-22-8-9-23-15(20)13-10(2)17-16(21)18-14(13)11-4-6-12(19)7-5-11/h4-7,13-14,19H,2-3,8-9H2,1H3,(H2,17,18,21)/t13-,14+/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=C4CN)CN5CCCCC5
InChI: InChI=1S/C31H38N2O3/c1-22-29(20-33-17-5-2-6-18-33)35-31(36-30(22)25-11-9-23(21-34)10-12-25)26-15-13-24(14-16-26)28-8-4-3-7-27(28)19-32/h3-4,7-16,22,29-31,34H,2,5-6,17-21,32H2,1H3/t22-,29+,30+,31+/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC7=CC=CC=C7C=C6)OCC=C)CCCCO)CCCCO)C(=O)OCC8=CC=CC=C8
InChI: InChI=1S/C55H62N2O8/c1-3-29-57(54(60)61-37-39-17-7-5-8-18-39)51-36-49(56-63-38-40-19-9-6-10-20-40)47-34-43(23-13-15-30-58)46(24-14-16-31-59)52-48-35-45(64-44-26-25-41-21-11-12-22-42(41)33-44)27-28-50(48)65-55(51,53(47)52)62-32-4-2/h4-12,17-22,25-28,33-35,43,46,51-53,58-59H,2-3,13-16,23-24,29-32,36-38H2,1H3/t43-,46+,51-,52+,53+,55+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)C)ON2C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C25H21N3O5/c1-15-6-10-17(11-7-15)22-21-23(33-27(22)19-4-3-5-20(14-19)28(31)32)25(30)26(24(21)29)18-12-8-16(2)9-13-18/h3-14,21-23H,1-2H3/t21-,22-,23+/m1/s1
SMILES: C/C=C\1/C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H]3CC4=CC(=C(C=C4NC(=O)NCCC[C@@H](C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC3=O)C(C)C)C)C(=O)N1)NC(=O)C(C)C)O)O)C)CC5=CC=CC=C5)O
InChI: InChI=1S/C47H63N9O13/c1-8-28-40(61)51-30-16-17-36(59)56(44(30)65)33(19-26-13-10-9-11-14-26)45(66)55(7)32-20-27-21-34(57)35(58)22-31(27)52-47(68)48-18-12-15-29(50-39(60)24(4)5)41(62)54-38(43(64)49-28)25(6)69-46(67)37(23(2)3)53-42(32)63/h8-11,13-14,21-25,29-30,32-33,36-38,57-59H,12,15-20H2,1-7H3,(H,49,64)(H,50,60)(H,51,61)(H,53,63)(H,54,62)(H2,48,52,68)/b28-8-/t25-,29+,30+,32+,33+,36-,37+,38+/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C21H20F6O/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)13-28-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-3,6-7,10-12,18-19H,4-5,8-9,13H2/t18-,19-/m0/s1
SMILES: COC1=C(C=C(C=C1)CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])OC
InChI: InChI=1S/C17H21NO5/c1-22-14-8-7-11(9-15(14)23-2)10-18-16(19)12-5-3-4-6-13(12)17(20)21/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t12-,13+/m1/s1
SMILES: CC(C)C1=C(C(=NN1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)F)O)O)CC3=CC=C(C=C3)CCCC(=O)NC(C)(C)CO
InChI: InChI=1S/C27H40FN3O7/c1-15(2)22-18(25(31-30-22)38-26-24(36)23(35)21(28)19(13-32)37-26)12-17-10-8-16(9-11-17)6-5-7-20(34)29-27(3,4)14-33/h8-11,15,19,21,23-24,26,32-33,35-36H,5-7,12-14H2,1-4H3,(H,29,34)(H,30,31)/t19-,21-,23+,24-,26+/m1/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(C[C@@H]2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4CCC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI: InChI=1S/C46H59N5O9S/c1-9-30-26-46(30,41(54)50-61(56,57)45(20-21-45)25-28-14-13-15-28)49-39(52)36-23-32(27-51(36)40(53)38(43(2,3)4)48-42(55)60-44(5,6)7)59-37-24-34(29-16-11-10-12-17-29)47-35-22-31(58-8)18-19-33(35)37/h9-12,16-19,22,24,28,30,32,36,38H,1,13-15,20-21,23,25-27H2,2-8H3,(H,48,55)(H,49,52)(H,50,54)/t30-,32+,36-,38+,46-/m0/s1
SMILES: CC1=CC2=C([C@@H]([C@]([C@]3([C@@H]2[C@H](CC3)C(C)C)C)(C(=O)OC)O)O)C(=C1)OC
InChI: InChI=1S/C21H30O5/c1-11(2)13-7-8-20(4)17(13)14-9-12(3)10-15(25-5)16(14)18(22)21(20,24)19(23)26-6/h9-11,13,17-18,22,24H,7-8H2,1-6H3/t13-,17-,18+,20-,21-/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)C2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=S)NC5CCCCC5
InChI: InChI=1S/C22H31N7O2S/c1-28(2)16-10-8-14(9-11-16)21-25-26-27-29(21)18-13-31-19-17(12-30-20(18)19)24-22(32)23-15-6-4-3-5-7-15/h8-11,15,17-20H,3-7,12-13H2,1-2H3,(H2,23,24,32)/t17-,18-,19+,20+/m0/s1
SMILES: CO[C@@H]1[C@H]([C@H](O[C@@H]1C(=O)O)OCC2=CC=CC=C2)OC
InChI: InChI=1S/C14H18O6/c1-17-10-11(13(15)16)20-14(12(10)18-2)19-8-9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3,(H,15,16)/t10-,11-,12+,14-/m0/s1
SMILES: COC1=CC2=C(C=C1)[C@@H]3[C@@H](CC2)[C@@H]4CC[C@H]([C@@]4(O[C@H]3C5=CC=CC=C5)C(F)F)C=C
InChI: InChI=1S/C26H28F2O2/c1-3-18-10-14-22-21-12-9-17-15-19(29-2)11-13-20(17)23(21)24(16-7-5-4-6-8-16)30-26(18,22)25(27)28/h3-8,11,13,15,18,21-25H,1,9-10,12,14H2,2H3/t18-,21+,22+,23-,24+,26+/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C=C6)O)OC)C7=CC=C(C=C7)OC)NC8=C(C=C(C=C8)Cl)Cl)(O)O
InChI: InChI=1S/C40H34BCl2N3O9/c1-54-25-10-7-21(8-11-25)40-29(37(49)46(39(40)51)44-31-14-9-23(42)18-30(31)43)19-28-26(35(40)20-6-15-32(47)33(16-20)55-2)12-13-27-34(28)38(50)45(36(27)48)24-5-3-4-22(17-24)41(52)53/h3-12,14-18,27-29,34-35,44,47,52-53H,13,19H2,1-2H3/t27-,28+,29-,34-,35-,40+/m0/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=CC=C5
InChI: InChI=1S/C22H19FN2O3/c23-14-10-8-13(9-11-14)20(26)19-18-17(16-7-4-12-24(16)19)21(27)25(22(18)28)15-5-2-1-3-6-15/h1-3,5-6,8-11,16-19H,4,7,12H2/p+1/t16-,17-,18-,19+/m1/s1
SMILES: CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1CC(=C)[C@@H]2CC[C@]([C@@H](C2)Br)(C)O)O)(C)O
InChI: InChI=1S/C20H33BrO3/c1-12(2)15-7-9-20(5,24)18(22)16(15)10-13(3)14-6-8-19(4,23)17(21)11-14/h14-18,22-24H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17-,18-,19+,20-/m1/s1
SMILES: CC(=O)OC[C@@H]1CC2=CC(=C(C=C2C3=CC(=C(C=C3C[C@H]1COC(=O)C)OC)OC)O)OC
InChI: InChI=1S/C25H30O8/c1-14(26)32-12-18-6-16-8-23(29-3)22(28)10-20(16)21-11-25(31-5)24(30-4)9-17(21)7-19(18)13-33-15(2)27/h8-11,18-19,28H,6-7,12-13H2,1-5H3/t18-,19-/m0/s1
SMILES: CC[C@@H]1[C@H](N(C1=O)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI: InChI=1S/C19H21NO3/c1-4-17-18(13-5-9-15(22-2)10-6-13)20(19(17)21)14-7-11-16(23-3)12-8-14/h5-12,17-18H,4H2,1-3H3/t17-,18-/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](NC(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CN(CC)CC)C)O[C@H]2[C@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)OC)C)C)O)(C)O
InChI: InChI=1S/C36H67N3O11/c1-14-26-36(10,45)30(42)24(8)37-32(43)20(4)18-35(9,46-13)31(50-34-28(41)25(38(11)12)17-21(5)47-34)22(6)29(23(7)33(44)48-26)49-27(40)19-39(15-2)16-3/h20-26,28-31,34,41-42,45H,14-19H2,1-13H3,(H,37,43)/t20-,21-,22+,23-,24-,25+,26-,28+,29+,30-,31-,34+,35-,36-/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=CC(=C(C(=C8)Br)O)OC)C(=O)N(C7=O)C9=CC(=CC(=C9)C(F)(F)F)C(F)(F)F)C
InChI: InChI=1S/C43H32BrClF6N4O6S/c1-17-25-14-21(45)5-8-31(25)62-36(17)29-16-32(53(3)52-29)55-38(58)27-15-26-23(34(41(27,2)40(55)60)18-9-28(44)35(56)30(10-18)61-4)6-7-24-33(26)39(59)54(37(24)57)22-12-19(42(46,47)48)11-20(13-22)43(49,50)51/h5-6,8-14,16,24,26-27,33-34,56H,7,15H2,1-4H3/t24-,26+,27-,33-,34-,41+/m0/s1
SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C3[C@@]2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI: InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18?,20+,21+,22-/m1/s1
SMILES: CC1=CC(=O)[C@@H]2C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C)[C@@H]([C@@]2(C1=O)C)C5=COC6=C(C5)C=C(C=C6)O
InChI: InChI=1S/C26H25N3O6/c1-13-8-20(31)18-11-19-17(6-7-28-24(33)27(3)25(34)29(19)28)22(26(18,2)23(13)32)15-9-14-10-16(30)4-5-21(14)35-12-15/h4-6,8,10,12,18-19,22,30H,7,9,11H2,1-3H3/t18-,19+,22-,26+/m0/s1
SMILES: C1=CC=C(C=C1)NC2=CC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl
InChI: InChI=1S/C17H17ClN4O4/c18-12-6-10(20-9-4-2-1-3-5-9)13-16(21-12)22(8-19-13)17-15(25)14(24)11(7-23)26-17/h1-6,8,11,14-15,17,23-25H,7H2,(H,20,21)/t11-,14-,15-,17-/m1/s1
SMILES: CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)F)O)C)C)OC(=O)CC
InChI: InChI=1S/C28H41FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h16-17,19-21,31H,6-15H2,1-5H3/t16-,17-,19-,20-,21-,25-,26-,27-,28-/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@H]1CC3=C4[C@H](CC3=O)C(O[C@H]4CC2=C)(C)C
InChI: InChI=1S/C19H26O2/c1-10-5-6-12-11(2)7-17-18-14(8-13(10)12)16(20)9-15(18)19(3,4)21-17/h10,12-13,15,17H,2,5-9H2,1,3-4H3/t10-,12+,13+,15+,17+/m1/s1
SMILES: C[C@H]1[C@H]2[C@@H](C(=O)N(C2=O)CC3=CC=C(C=C3)OC)[C@@]4(N1)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C22H21N3O4/c1-12-17-18(22(24-12)15-5-3-4-6-16(15)23-21(22)28)20(27)25(19(17)26)11-13-7-9-14(29-2)10-8-13/h3-10,12,17-18,24H,11H2,1-2H3,(H,23,28)/t12-,17-,18-,22-/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(=O)OCC(F)(F)F)/F)C
InChI: InChI=1S/C25H20F5NO5/c1-24(2)16(11-18(27)22(32)34-13-25(28,29)30)21(24)23(33)36-20(12-31)14-8-9-17(26)19(10-14)35-15-6-4-3-5-7-15/h3-11,16,20-21H,13H2,1-2H3/b18-11+/t16-,20+,21-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H]([C@@]4([C@@]3(CCC(=O)C4)C)O)C#C
InChI: InChI=1S/C21H28O3/c1-4-13-11-15-16-5-6-18(23)19(16,2)9-8-17(15)20(3)10-7-14(22)12-21(13,20)24/h1,13,15-17,24H,5-12H2,2-3H3/t13-,15+,16+,17+,19+,20-,21+/m1/s1
SMILES: CC1=C(C=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)CCCC(=O)[O-])C
InChI: InChI=1S/C18H22N2O5S2/c1-11-6-7-13(8-12(11)2)20-14-9-27(24,25)10-15(14)26-18(20)19-16(21)4-3-5-17(22)23/h6-8,14-15H,3-5,9-10H2,1-2H3,(H,22,23)/p-1/t14-,15+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@]2([C@@]1(CCC3C2C=C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)CO
InChI: InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h11-12,20-26,31-32H,8-10,13-19H2,1-7H3/t21-,22-,23?,24?,25+,26+,28-,29-,30+/m1/s1
SMILES: COC1=CC=CC=C1CNC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI: InChI=1S/C18H22N6O5/c1-28-10-5-3-2-4-9(10)6-20-18-22-15(19)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h2-5,8,11,13-14,17,25-27H,6-7H2,1H3,(H3,19,20,22,23)/t11-,13-,14-,17-/m1/s1
SMILES: CC(C)(C)C(=O)OCCCC1=CC2=C(C(=C1)OC)O[C@@H]([C@@H]2C=C)C3=CC(=C(C=C3)OC(=O)C(C)(C)C)OC
InChI: InChI=1S/C31H40O7/c1-10-21-22-16-19(12-11-15-36-28(32)30(2,3)4)17-25(35-9)27(22)38-26(21)20-13-14-23(24(18-20)34-8)37-29(33)31(5,6)7/h10,13-14,16-18,21,26H,1,11-12,15H2,2-9H3/t21-,26-/m1/s1
SMILES: CN(C)CCCNC(=O)C1=CC(=CN1[C@@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)CCCOC3=C(C=C4C(=C3)N=C[C@H]5CCCN5C4=O)OC
InChI: InChI=1S/C33H46N6O10/c1-37(2)10-6-9-34-31(45)23-13-19(17-39(23)33-30(44)29(43)28(42)26(18-40)49-33)36-27(41)8-5-12-48-25-15-22-21(14-24(25)47-3)32(46)38-11-4-7-20(38)16-35-22/h13-17,20,26,28-30,33,40,42-44H,4-12,18H2,1-3H3,(H,34,45)(H,36,41)/t20-,26-,28-,29-,30-,33+/m1/s1
SMILES: C[C@]12CCCC(=O)[C@@H]1CC[C@@H]2C3(CC3)CC#CC(C)(C)O[Si](C)(C)C
InChI: InChI=1S/C22H36O2Si/c1-20(2,24-25(4,5)6)12-8-14-22(15-16-22)19-11-10-17-18(23)9-7-13-21(17,19)3/h17,19H,7,9-11,13-16H2,1-6H3/t17-,19-,21-/m0/s1
SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
InChI: InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34+,35+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)Br)N=[N+]=[N-]
InChI: InChI=1S/C20H24BrN6O8P/c1-11-9-27(20(30)23-18(11)28)17-8-15(24-26-22)16(34-17)10-33-36(31,25-12(2)19(29)32-3)35-14-6-4-13(21)5-7-14/h4-7,9,12,15-17H,8,10H2,1-3H3,(H,25,31)(H,23,28,30)/t12-,15-,16+,17+,36?/m0/s1
SMILES: CCC(CC)(CC)SC(=O)[C@@H](C)[C@@H]1[C@H]([C@@H](OC(O1)(C)C)C[C@@H]([C@@H]2[C@@H](C(C(=O)O2)(C)C)OCC3=CC=C(C=C3)OC)O)C
InChI: InChI=1S/C33H52O8S/c1-11-33(12-2,13-3)42-29(35)21(5)26-20(4)25(40-32(8,9)41-26)18-24(34)27-28(31(6,7)30(36)39-27)38-19-22-14-16-23(37-10)17-15-22/h14-17,20-21,24-28,34H,11-13,18-19H2,1-10H3/t20-,21-,24-,25-,26-,27+,28-/m0/s1
SMILES: CC(=C(C1[C@H]2[C@@H]1[C@H]3C[C@@H]2[C@H]([C@H]3CO)CO)OC(=O)C)C
InChI: InChI=1S/C16H24O4/c1-7(2)16(20-8(3)19)15-13-9-4-10(14(13)15)12(6-18)11(9)5-17/h9-15,17-18H,4-6H2,1-3H3/t9-,10+,11-,12+,13-,14+,15?
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C(=C5)Cl)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)C(=O)N(C2=O)C9=CC=CC=C9
InChI: InChI=1S/C41H32ClN3O7/c1-41-28(38(48)45(40(41)50)23-8-4-3-5-9-23)20-27-25(34(41)22-18-29(42)35(46)32(19-22)51-2)16-17-26-33(27)39(49)44(37(26)47)24-14-12-21(13-15-24)36-43-30-10-6-7-11-31(30)52-36/h3-16,18-19,26-28,33-34,46H,17,20H2,1-2H3/t26-,27+,28-,33-,34-,41+/m0/s1
SMILES: C[C@H]([C@@H](C(=O)O)N)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C
InChI: InChI=1S/C23H39N3O16/c1-7(13(24)20(35)36)40-21-15(26-9(3)29)18(34)17(33)12(41-21)6-39-23(22(37)38)4-10(30)14(25-8(2)28)19(42-23)16(32)11(31)5-27/h7,10-19,21,27,30-34H,4-6,24H2,1-3H3,(H,25,28)(H,26,29)(H,35,36)(H,37,38)/t7-,10+,11-,12-,13+,14-,15-,16-,17+,18-,19-,21-,23-/m1/s1
SMILES: COC1=C(C=C(C=C1)C2=NC(=CS2)CN3CC[C@@H]4CCCC[C@@H]4C3)OC
InChI: InChI=1S/C21H28N2O2S/c1-24-19-8-7-16(11-20(19)25-2)21-22-18(14-26-21)13-23-10-9-15-5-3-4-6-17(15)12-23/h7-8,11,14-15,17H,3-6,9-10,12-13H2,1-2H3/t15-,17+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)(CN=[N+]=[N-])OC(=O)C
InChI: InChI=1S/C16H19N5O9/c1-8(22)27-6-11-16(7-18-20-17,30-10(3)24)13(28-9(2)23)14(29-11)21-5-4-12(25)19-15(21)26/h4-5,11,13-14H,6-7H2,1-3H3,(H,19,25,26)/t11-,13+,14-,16+/m1/s1
SMILES: C1CCC(C1)C(=O)N2CC[C@H]3[C@@H](C2)C[C@H](O3)C4=CC(=CC=C4)NC(=O)C(Cl)Cl
InChI: InChI=1S/C21H26Cl2N2O3/c22-19(23)20(26)24-16-7-3-6-14(10-16)18-11-15-12-25(9-8-17(15)28-18)21(27)13-4-1-2-5-13/h3,6-7,10,13,15,17-19H,1-2,4-5,8-9,11-12H2,(H,24,26)/t15-,17+,18+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CC5=CC=CS5)NC(=O)CCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI: InChI=1S/C36H50N8O6S/c37-15-5-14-31(45)41-27(20-25-11-7-17-51-25)33(47)43-21-24-10-2-1-8-22(24)18-30(43)34(48)44-28-13-4-3-9-23(28)19-29(44)32(46)42-26(35(49)50)12-6-16-40-36(38)39/h1-2,7-8,10-11,17,23,26-30H,3-6,9,12-16,18-21,37H2,(H,41,45)(H,42,46)(H,49,50)(H4,38,39,40)/t23-,26-,27-,28-,29-,30+/m0/s1
SMILES: CC1=C(C(=CC=C1)C)N2C(=O)C3=CC=CC=C3N=C2S[C@H]4CS(=O)(=O)C[C@@H]4O
InChI: InChI=1S/C20H20N2O4S2/c1-12-6-5-7-13(2)18(12)22-19(24)14-8-3-4-9-15(14)21-20(22)27-17-11-28(25,26)10-16(17)23/h3-9,16-17,23H,10-11H2,1-2H3/t16-,17-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC3=C(C=CC=C3S2)F
InChI: InChI=1S/C18H20FNO3S/c1-11-5-2-3-7-14(11)20-17(21)10-23-18(22)16-9-12-13(19)6-4-8-15(12)24-16/h4,6,8-9,11,14H,2-3,5,7,10H2,1H3,(H,20,21)/t11-,14+/m0/s1